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COMGENEX-ZINC06704626

 MMsINC code: MMs01189070
Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H23ClN2O/c1-28-17-23(21-9-5-6-10-24(21)28)22(19-11-13-20(26)14-12-19)15-25(29)27-16-18-7-3-2-4-8-18/h2-14,17,22H,15-16H2,1H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.925 g/mol  logS: -5.80296  SlogP: 6.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147013  Sterimol/B1: 2.27997  Sterimol/B2: 4.00014  Sterimol/B3: 7.5134
  Sterimol/B4: 9.02781  Sterimol/L: 17.667 
 
 Surface and Volume Properties
  Accessible surface: 707.537  Positive charged surface: 400.4  Negative charged surface: 302.361  Volume: 397.75
  Hydrophobic surface: 660.696  Hydrophilic surface: 46.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.