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CHEMDIV-ZINC02952006

 MMsINC code: MMs00897320
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CCCCCN1C(=O)c2c(NC1=O)cccc2
InChI:   InChI=1/C21H22ClN3O3/c22-16-8-6-7-15(13-16)14-23-19(26)11-2-1-5-12-25-20(27)17-9-3-4-10-18(17)24-21(25)28/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.9939  SlogP: 4.4709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264942  Sterimol/B1: 2.43163  Sterimol/B2: 3.07169  Sterimol/B3: 4.15105
  Sterimol/B4: 6.30538  Sterimol/L: 22.939 
 
 Surface and Volume Properties
  Accessible surface: 701.131  Positive charged surface: 406.061  Negative charged surface: 295.071  Volume: 372.625
  Hydrophobic surface: 558.852  Hydrophilic surface: 142.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.