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CHEMBRIDGE-ZINC04956338

 MMsINC code: MMs00815299
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-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9816 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: 0.142663  Sterimol/B1: 2.20339  Sterimol/B2: 3.3332  Sterimol/B3: 4.11905
  Sterimol/B4: 5.00291  Sterimol/L: 11.4823 
 
 Surface and Volume Properties
  Accessible surface: 372.699  Positive charged surface: 277.735  Negative charged surface: 94.9638  Volume: 177.875
  Hydrophobic surface: 254.425  Hydrophilic surface: 118.274
 
 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


MMs00815300
CHEMBRIDGE-ZINC04956338