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


COMGENEX-ZINC04607004

 MMsINC code: MMs01151739
Type: Neutral
Formula: C21H21ClN4O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H21ClN4O2/c22-17-11-9-16(10-12-17)19-24-20(28-25-19)18-8-4-5-13-26(18)21(27)23-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H,23,27)/t18-/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)=82.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.878 g/mol  logS: -6.32143  SlogP: 5.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795354  Sterimol/B1: 2.69253  Sterimol/B2: 3.61547  Sterimol/B3: 3.81211
  Sterimol/B4: 9.58739  Sterimol/L: 19.0674 
 
 Surface and Volume Properties
  Accessible surface: 678.167  Positive charged surface: 388.228  Negative charged surface: 289.939  Volume: 365.625
  Hydrophobic surface: 616.624  Hydrophilic surface: 61.543
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.