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CHEMBRIDGE-ZINC02839264

 MMsINC code: MMs00723903
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C1NC(CCCCC1)CCN
InChI:   InChI=1/C9H18N2O/c10-7-6-8-4-2-1-3-5-9(12)11-8/h8H,1-7,10H2,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.80753  SlogP: 0.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152042  Sterimol/B1: 2.28266  Sterimol/B2: 3.49465  Sterimol/B3: 4.10998
  Sterimol/B4: 5.15725  Sterimol/L: 11.5346 
 
 Surface and Volume Properties
  Accessible surface: 372.768  Positive charged surface: 280.468  Negative charged surface: 92.2997  Volume: 180
  Hydrophobic surface: 253.411  Hydrophilic surface: 119.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00723904
CHEMBRIDGE-ZINC02839264