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ASINEX-ZINC04487298

 MMsINC code: MMs00340921
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C1N2CCCNC2(CC1)C
InChI:   InChI=1/C8H14N2O/c1-8-4-3-7(11)10(8)6-2-5-9-8/h9H,2-6H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.53804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -0.39037  SlogP: 0.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415296  Sterimol/B1: 2.3466  Sterimol/B2: 2.41328  Sterimol/B3: 4.43414
  Sterimol/B4: 6.01813  Sterimol/L: 9.0099 
 
 Surface and Volume Properties
  Accessible surface: 331.559  Positive charged surface: 244.214  Negative charged surface: 87.345  Volume: 158.875
  Hydrophobic surface: 250.386  Hydrophilic surface: 81.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.