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


IBS-ZINC05180043

 MMsINC code: MMs01927833
Type: Tautomer
Formula: C23H24N4O3
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,20,29H,13-14H2,1-3H3/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)=99.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.45764  SlogP: 2.92442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781753  Sterimol/B1: 2.5037  Sterimol/B2: 2.64714  Sterimol/B3: 5.3416
  Sterimol/B4: 8.77837  Sterimol/L: 18.1447 
 
 Surface and Volume Properties
  Accessible surface: 653.014  Positive charged surface: 423.325  Negative charged surface: 229.689  Volume: 386.625
  Hydrophobic surface: 537.287  Hydrophilic surface: 115.727
 
 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:  
   
Parent related molecule:


MMs01927832
IBS-ZINC05180043