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COMGENEX-ZINC06675654

MMsINC code: MMs01178009

Type: Neutral
Formula: C16H16N2O3
SMILES:   O1c2cc(ccc2OC1)CN(Cc1cccnc1)C(=O)C
InChI:   InChI=1/C16H16N2O3/c1-12(19)18(10-14-3-2-6-17-8-14)9-13-4-5-15-16(7-13)21-11-20-15/h2-8H,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -1.89724  SlogP: 2.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070525  Sterimol/B1: 2.49814  Sterimol/B2: 2.80941  Sterimol/B3: 3.9525
  Sterimol/B4: 7.35222  Sterimol/L: 16.0481 
 
 Surface and Volume Properties
  Accessible surface: 499.13  Positive charged surface: 330.767  Negative charged surface: 168.363  Volume: 273
  Hydrophobic surface: 383.727  Hydrophilic surface: 115.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.