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CHEMSTAR-ZINC04544475

 MMsINC code: MMs01116174
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)\C=C(/C(=O)NCCc1ccccc1)\C#N
InChI:   InChI=1/C25H21ClN2O2/c26-23-10-6-21(7-11-23)18-30-24-12-8-20(9-13-24)16-22(17-27)25(29)28-15-14-19-4-2-1-3-5-19/h1-13,16H,14-15,18H2,(H,28,29)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.80573  SlogP: 5.45125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249452  Sterimol/B1: 3.02139  Sterimol/B2: 3.43071  Sterimol/B3: 3.93979
  Sterimol/B4: 5.39735  Sterimol/L: 26.0801 
 
 Surface and Volume Properties
  Accessible surface: 748.868  Positive charged surface: 382.846  Negative charged surface: 366.021  Volume: 403.375
  Hydrophobic surface: 639.135  Hydrophilic surface: 109.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.