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ENAMINE-ZINC04698815

 MMsINC code: MMs01551135
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N(CC)CC)C1NCCC1
InChI:   InChI=1/C9H18N2O/c1-3-11(4-2)9(12)8-6-5-7-10-8/h8,10H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.63086  SlogP: 0.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124895  Sterimol/B1: 2.35971  Sterimol/B2: 2.82835  Sterimol/B3: 3.32766
  Sterimol/B4: 6.14815  Sterimol/L: 11.3147 
 
 Surface and Volume Properties
  Accessible surface: 379.06  Positive charged surface: 293.945  Negative charged surface: 85.1151  Volume: 186.5
  Hydrophobic surface: 289.923  Hydrophilic surface: 89.137
 
 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


MMs01551136
ENAMINE-ZINC04698815