logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00906145

 MMsINC code: MMs00215009
Type: Neutral
Formula: C23H22N4O3
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCn2ccnc2)C1=O)c1cccnc1
InChI:   InChI=1/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,29H,3,11-12H2,1H3/t20-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=81.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -3.57272  SlogP: 3.61702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112778  Sterimol/B1: 2.51215  Sterimol/B2: 4.89139  Sterimol/B3: 6.02481
  Sterimol/B4: 6.2488  Sterimol/L: 18.1228 
 
 Surface and Volume Properties
  Accessible surface: 662.406  Positive charged surface: 440.924  Negative charged surface: 221.482  Volume: 385.875
  Hydrophobic surface: 511.734  Hydrophilic surface: 150.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00215010
ASINEX-ZINC00906145


MMs00215011
ASINEX-ZINC00906145


MMs00215012
ASINEX-ZINC00906145


MMs00215013
ASINEX-ZINC00906145