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KEYORGANICS-ZINC00168505

 MMsINC code: MMs02092977
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1ccc(cc1)Cc1c(n(nc1C)C)C
InChI:   InChI=1/C13H16N2O/c1-9-13(10(2)15(3)14-9)8-11-4-6-12(16)7-5-11/h4-7,16H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -1.78269  SlogP: 2.69251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145123  Sterimol/B1: 2.0466  Sterimol/B2: 3.64284  Sterimol/B3: 3.73104
  Sterimol/B4: 7.15643  Sterimol/L: 13.0813 
 
 Surface and Volume Properties
  Accessible surface: 435.781  Positive charged surface: 291.644  Negative charged surface: 144.137  Volume: 227.75
  Hydrophobic surface: 358.723  Hydrophilic surface: 77.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.