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OAKWOOD-ZINC04312804

 MMsINC code: MMs02553081
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(NCC1CCCNC1)CC
InChI:   InChI=1/C9H18N2O/c1-2-9(12)11-7-8-4-3-5-10-6-8/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=2.53559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.36789  SlogP: 0.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591744  Sterimol/B1: 2.9167  Sterimol/B2: 3.1115  Sterimol/B3: 3.56935
  Sterimol/B4: 3.67928  Sterimol/L: 13.5358 
 
 Surface and Volume Properties
  Accessible surface: 398.162  Positive charged surface: 322.373  Negative charged surface: 75.7891  Volume: 184.5
  Hydrophobic surface: 305.658  Hydrophilic surface: 92.504
 
 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


MMs02553082
OAKWOOD-ZINC04312804