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ASINEX-ZINC00842011

 MMsINC code: MMs00188280
Type: Neutral
Formula: C25H16N2O2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(cc1)C#N
InChI:   InChI=1/C25H16N2O2/c26-13-14-9-11-15(12-10-14)27-24(28)22-20-16-5-1-2-6-17(16)21(23(22)25(27)29)19-8-4-3-7-18(19)20/h1-12,20-23H/t20-,21+,22-,23+

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Potential Energy
Epot(MMFF94)=113.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.415 g/mol  logS: -5.53368  SlogP: 3.95488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139986  Sterimol/B1: 2.4167  Sterimol/B2: 4.07378  Sterimol/B3: 4.3958
  Sterimol/B4: 7.58437  Sterimol/L: 17.7555 
 
 Surface and Volume Properties
  Accessible surface: 588.257  Positive charged surface: 316.925  Negative charged surface: 271.332  Volume: 353.875
  Hydrophobic surface: 451.985  Hydrophilic surface: 136.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.