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ENAMINE-ZINC04247743

MMsINC code: MMs01537072

Type: Neutral
Formula: C20H16N2O
SMILES:   OC(c1c2c([nH]c1-c1ccccc1)cccc2)c1ccncc1
InChI:   InChI=1/C20H16N2O/c23-20(15-10-12-21-13-11-15)18-16-8-4-5-9-17(16)22-19(18)14-6-2-1-3-7-14/h1-13,20,22-23H/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.361 g/mol  logS: -4.35074  SlogP: 4.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121588  Sterimol/B1: 3.43199  Sterimol/B2: 3.83406  Sterimol/B3: 4.16013
  Sterimol/B4: 6.73454  Sterimol/L: 13.5078 
 
 Surface and Volume Properties
  Accessible surface: 522.241  Positive charged surface: 318.297  Negative charged surface: 199.887  Volume: 298.375
  Hydrophobic surface: 455.549  Hydrophilic surface: 66.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.