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ENAMINE-ZINC03888077

 MMsINC code: MMs01529159
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(NCCC=1CCCCC=1)N
InChI:   InChI=1/C9H16N2O/c10-9(12)11-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H3,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -1.67767  SlogP: 1.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086735  Sterimol/B1: 3.28026  Sterimol/B2: 3.46259  Sterimol/B3: 3.61468
  Sterimol/B4: 3.66297  Sterimol/L: 13.281 
 
 Surface and Volume Properties
  Accessible surface: 392.718  Positive charged surface: 300.2  Negative charged surface: 92.5174  Volume: 177.375
  Hydrophobic surface: 247.195  Hydrophilic surface: 145.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.