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ENAMINE-ZINC02650726

 MMsINC code: MMs01275216
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1n(nc(c1)-c1ccccc1)CCCC
InChI:   InChI=1/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,16H,2-3,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -3.10362  SlogP: 3.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458994  Sterimol/B1: 2.27712  Sterimol/B2: 3.21339  Sterimol/B3: 4.23174
  Sterimol/B4: 6.01188  Sterimol/L: 15.423 
 
 Surface and Volume Properties
  Accessible surface: 468.384  Positive charged surface: 298.435  Negative charged surface: 169.949  Volume: 228.25
  Hydrophobic surface: 381.301  Hydrophilic surface: 87.083
 
 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.