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


COMGENEX-ZINC00250946

 MMsINC code: MMs01120851
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC)C)c1ccc(cc1)CC
InChI:   InChI=1/C20H23N3O/c1-4-15-10-12-16(13-11-15)23-19(14(3)21-5-2)22-18-9-7-6-8-17(18)20(23)24/h6-14,21H,4-5H2,1-3H3/t14-/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)=89.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -5.31982  SlogP: 3.93737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108547  Sterimol/B1: 3.81134  Sterimol/B2: 3.97127  Sterimol/B3: 4.59009
  Sterimol/B4: 7.63345  Sterimol/L: 16.4185 
 
 Surface and Volume Properties
  Accessible surface: 598.786  Positive charged surface: 389.055  Negative charged surface: 209.731  Volume: 330.75
  Hydrophobic surface: 486.347  Hydrophilic surface: 112.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01120852
COMGENEX-ZINC00250946