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PUBCHEM-ZINC04615208

 MMsINC code: MMs03141892
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(NC(C)C)C1CCNCC1
InChI:   InChI=1/C9H18N2O/c1-7(2)11-9(12)8-3-5-10-6-4-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=2.88671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.49333  SlogP: 0.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127369  Sterimol/B1: 2.13703  Sterimol/B2: 3.63556  Sterimol/B3: 3.96382
  Sterimol/B4: 4.89927  Sterimol/L: 11.9813 
 
 Surface and Volume Properties
  Accessible surface: 388.638  Positive charged surface: 310.995  Negative charged surface: 77.6437  Volume: 185.125
  Hydrophobic surface: 286.18  Hydrophilic surface: 102.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03141893
PUBCHEM-ZINC04615208