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PUBCHEM-ZINC06125981

 MMsINC code: MMs03549925
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(N1CCN(CC1)C)C1CC1
InChI:   InChI=1/C9H16N2O/c1-10-4-6-11(7-5-10)9(12)8-2-3-8/h8H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -0.01271  SlogP: 0.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112673  Sterimol/B1: 2.97233  Sterimol/B2: 3.01878  Sterimol/B3: 3.93729
  Sterimol/B4: 4.63326  Sterimol/L: 12.2108 
 
 Surface and Volume Properties
  Accessible surface: 380.158  Positive charged surface: 315.007  Negative charged surface: 65.1503  Volume: 181.375
  Hydrophobic surface: 310.405  Hydrophilic surface: 69.753
 
 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


MMs03549926
PUBCHEM-ZINC06125981