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COMGENEX-ZINC06735430

 MMsINC code: MMs01197722
Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)NC(C)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23ClN2O/c1-17(18-7-3-2-4-8-18)28-25(29)15-22(19-11-13-20(26)14-12-19)23-16-27-24-10-6-5-9-21(23)24/h2-14,16-17,22,27H,15H2,1H3,(H,28,29)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.925 g/mol  logS: -6.23616  SlogP: 6.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119989  Sterimol/B1: 4.11993  Sterimol/B2: 4.18919  Sterimol/B3: 6.42561
  Sterimol/B4: 6.83364  Sterimol/L: 17.2207 
 
 Surface and Volume Properties
  Accessible surface: 691.646  Positive charged surface: 360.529  Negative charged surface: 326.773  Volume: 392
  Hydrophobic surface: 608.402  Hydrophilic surface: 83.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.