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CHEMDIV-ZINC06834762

 MMsINC code: MMs01045150
Type: Neutral
Formula: C13H14N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCCC1
InChI:   InChI=1/C13H14N2O2/c16-13(15-7-3-4-8-15)9-11-10-5-1-2-6-12(10)17-14-11/h1-2,5-6H,3-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.68482  SlogP: 1.99267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082349  Sterimol/B1: 2.55836  Sterimol/B2: 3.18369  Sterimol/B3: 3.54968
  Sterimol/B4: 6.07413  Sterimol/L: 13.9107 
 
 Surface and Volume Properties
  Accessible surface: 450.417  Positive charged surface: 287.293  Negative charged surface: 159.514  Volume: 222.625
  Hydrophobic surface: 396.406  Hydrophilic surface: 54.011
 
 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.