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COMGENEX-ZINC06735064

MMsINC code: MMs01197505

Type: Neutral
Formula: C23H25ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25ClN2O/c24-17-12-10-16(11-13-17)20(14-23(27)26-18-6-2-1-3-7-18)21-15-25-22-9-5-4-8-19(21)22/h4-5,8-13,15,18,20,25H,1-3,6-7,14H2,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.919 g/mol  logS: -5.61219  SlogP: 5.7922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100576  Sterimol/B1: 2.40664  Sterimol/B2: 2.43328  Sterimol/B3: 5.66614
  Sterimol/B4: 10.0527  Sterimol/L: 17.5473 
 
 Surface and Volume Properties
  Accessible surface: 663.01  Positive charged surface: 395.172  Negative charged surface: 263.123  Volume: 374.125
  Hydrophobic surface: 592.42  Hydrophilic surface: 70.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.