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CHEMBRIDGE-ZINC02815573

MMsINC code: MMs00717926

Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C22H23ClN2O2/c23-17-13-10-16(11-14-17)12-15-21(26)25-20-9-5-4-8-19(20)22(27)24-18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2,(H,24,27)(H,25,26)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -6.21225  SlogP: 5.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326838  Sterimol/B1: 2.70557  Sterimol/B2: 3.39053  Sterimol/B3: 3.65984
  Sterimol/B4: 10.5654  Sterimol/L: 18.506 
 
 Surface and Volume Properties
  Accessible surface: 677.199  Positive charged surface: 381.195  Negative charged surface: 296.004  Volume: 367.625
  Hydrophobic surface: 617.898  Hydrophilic surface: 59.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.