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COMGENEX-ZINC06735063

 MMsINC code: MMs01197504
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5741 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: 0.100556  Sterimol/B1: 2.40425  Sterimol/B2: 2.43626  Sterimol/B3: 5.66329
  Sterimol/B4: 10.0558  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 659.96  Positive charged surface: 394.252  Negative charged surface: 260.993  Volume: 373.875
  Hydrophobic surface: 589.307  Hydrophilic surface: 70.653
 
 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.