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PUBCHEM-ZINC02950439

 MMsINC code: MMs02965381
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC(Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H20ClN3O2/c1-13(11-15-12-24-19-10-6-4-7-16(15)19)25-22(27)20-14(2)28-26-21(20)17-8-3-5-9-18(17)23/h3-10,12-13,24H,11H2,1-2H3,(H,25,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -6.0667  SlogP: 5.14569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100443  Sterimol/B1: 2.46802  Sterimol/B2: 2.80732  Sterimol/B3: 5.04895
  Sterimol/B4: 8.51605  Sterimol/L: 16.6228 
 
 Surface and Volume Properties
  Accessible surface: 630.59  Positive charged surface: 319.866  Negative charged surface: 306.458  Volume: 370.125
  Hydrophobic surface: 533.627  Hydrophilic surface: 96.963
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.