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OAKWOOD-ZINC04312800

 MMsINC code: MMs02553079
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-/m1/s1

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Potential Energy
Epot(MMFF94)=1.2124 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: 0.0557357  Sterimol/B1: 2.71494  Sterimol/B2: 3.16237  Sterimol/B3: 3.72464
  Sterimol/B4: 3.82359  Sterimol/L: 13.5424 
 
 Surface and Volume Properties
  Accessible surface: 404.931  Positive charged surface: 330.363  Negative charged surface: 74.5683  Volume: 186.625
  Hydrophobic surface: 307.221  Hydrophilic surface: 97.71
 
 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


MMs02553080
OAKWOOD-ZINC04312800