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


ASINEX-ZINC04869788

 MMsINC code: MMs00390328
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-15-13-17(30-4)8-9-18(15)21(27)19-20(16-7-5-10-24-14-16)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,28H,6,11-12H2,1-4H3/p+1/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)=75.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.20403  SlogP: 1.60702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116045  Sterimol/B1: 2.54283  Sterimol/B2: 3.41727  Sterimol/B3: 5.57795
  Sterimol/B4: 7.96503  Sterimol/L: 17.3457 
 
 Surface and Volume Properties
  Accessible surface: 665.2  Positive charged surface: 503.385  Negative charged surface: 161.814  Volume: 409.375
  Hydrophobic surface: 479.734  Hydrophilic surface: 185.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00390324
ASINEX-ZINC04869788