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COMGENEX-ZINC06740139

 MMsINC code: MMs01198981
Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1ccccc1C(CC(=O)NC(C)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23ClN2O/c1-17(18-9-3-2-4-10-18)28-25(29)15-21(19-11-5-7-13-23(19)26)22-16-27-24-14-8-6-12-20(22)24/h2-14,16-17,21,27H,15H2,1H3,(H,28,29)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0185 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: 0.12356  Sterimol/B1: 4.19225  Sterimol/B2: 4.87902  Sterimol/B3: 5.23444
  Sterimol/B4: 6.81882  Sterimol/L: 17.206 
 
 Surface and Volume Properties
  Accessible surface: 678.258  Positive charged surface: 366.208  Negative charged surface: 307.895  Volume: 396.75
  Hydrophobic surface: 598.021  Hydrophilic surface: 80.237
 
 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.