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ASINEX-ZINC01379381

 MMsINC code: MMs00252024
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1ccccc1CNC(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H22ClN3O2/c21-17-10-5-4-9-16(17)14-22-19(25)18-11-6-12-24(18)20(26)23-13-15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -4.49338  SlogP: 3.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461714  Sterimol/B1: 3.60027  Sterimol/B2: 3.61354  Sterimol/B3: 3.7992
  Sterimol/B4: 6.67585  Sterimol/L: 20.1922 
 
 Surface and Volume Properties
  Accessible surface: 654.678  Positive charged surface: 393.272  Negative charged surface: 261.406  Volume: 354.875
  Hydrophobic surface: 586.647  Hydrophilic surface: 68.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.