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ASINEX-ZINC04893712

 MMsINC code: MMs00396971
Type: Neutral
Formula: C27H18N2O2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1c2ncccc2ccc1
InChI:   InChI=1/C27H18N2O2/c30-26-23-21-16-9-1-2-10-17(16)22(19-12-4-3-11-18(19)21)24(23)27(31)29(26)20-13-5-7-15-8-6-14-28-25(15)20/h1-14,21-24H/t21-,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.453 g/mol  logS: -5.77129  SlogP: 4.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110535  Sterimol/B1: 3.07084  Sterimol/B2: 3.34019  Sterimol/B3: 4.67452
  Sterimol/B4: 8.29371  Sterimol/L: 15.8666 
 
 Surface and Volume Properties
  Accessible surface: 638.222  Positive charged surface: 351.297  Negative charged surface: 281.526  Volume: 374.75
  Hydrophobic surface: 566.411  Hydrophilic surface: 71.811
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.