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ENAMINE-ZINC04485159

 MMsINC code: MMs01541349
Type: Neutral
Formula: C19H14N2O2
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O2/c22-19(17-12-21-11-4-3-10-18(21)20-17)23-13-15-8-5-7-14-6-1-2-9-16(14)15/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.333 g/mol  logS: -4.79615  SlogP: 4.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202678  Sterimol/B1: 2.37453  Sterimol/B2: 2.37558  Sterimol/B3: 3.58531
  Sterimol/B4: 5.64737  Sterimol/L: 18.3657 
 
 Surface and Volume Properties
  Accessible surface: 556.083  Positive charged surface: 284.609  Negative charged surface: 260.403  Volume: 292.375
  Hydrophobic surface: 483.019  Hydrophilic surface: 73.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.