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CHEMSTAR-ZINC04544445

 MMsINC code: MMs01116158
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccccc1COc1ccc(cc1)\C=C(\C(=O)NC(C)c1ccccc1)/C#N
InChI:   InChI=1/C25H21ClN2O2/c1-18(20-7-3-2-4-8-20)28-25(29)22(16-27)15-19-11-13-23(14-12-19)30-17-21-9-5-6-10-24(21)26/h2-15,18H,17H2,1H3,(H,28,29)/b22-15-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -7.07147  SlogP: 6.06528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473401  Sterimol/B1: 1.969  Sterimol/B2: 5.62913  Sterimol/B3: 5.86691
  Sterimol/B4: 6.38988  Sterimol/L: 19.4941 
 
 Surface and Volume Properties
  Accessible surface: 725.441  Positive charged surface: 369.947  Negative charged surface: 355.494  Volume: 403.625
  Hydrophobic surface: 620.483  Hydrophilic surface: 104.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.