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PUBCHEM-ZINC03644521

 MMsINC code: MMs03032450
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CC(NCC)C)C)CC
InChI:   InChI=1/C9H22N2/c1-5-10-8(3)7-9(4)11-6-2/h8-11H,5-7H2,1-4H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.524711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.63503  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246066  Sterimol/B1: 2.50701  Sterimol/B2: 2.63184  Sterimol/B3: 4.59521
  Sterimol/B4: 5.82781  Sterimol/L: 10.623 
 
 Surface and Volume Properties
  Accessible surface: 411.534  Positive charged surface: 315.555  Negative charged surface: 95.9785  Volume: 196.5
  Hydrophobic surface: 302.045  Hydrophilic surface: 109.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03032451
PUBCHEM-ZINC03644521