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PUBCHEM-ZINC03182237

 MMsINC code: MMs03005790
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(NCCCN(C)C)CCC
InChI:   InChI=1/C9H20N2O/c1-4-6-9(12)10-7-5-8-11(2)3/h4-8H2,1-3H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=8.21797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -0.58712  SlogP: 0.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317478  Sterimol/B1: 2.79049  Sterimol/B2: 2.98247  Sterimol/B3: 3.16099
  Sterimol/B4: 3.56518  Sterimol/L: 15.7602 
 
 Surface and Volume Properties
  Accessible surface: 434.655  Positive charged surface: 373.953  Negative charged surface: 60.7014  Volume: 196.375
  Hydrophobic surface: 361.722  Hydrophilic surface: 72.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03005791
PUBCHEM-ZINC03182237