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OAKWOOD-ZINC04290693

 MMsINC code: MMs02551306
Type: Tautomer
Formula: C9H24N2+2
SMILES:   [NH2+](C(CC)C)CC[NH2+]C(C)C
InChI:   InChI=1/C9H22N2/c1-5-9(4)11-7-6-10-8(2)3/h8-11H,5-7H2,1-4H3/p+2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.58625  SlogP: -0.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876549  Sterimol/B1: 2.08144  Sterimol/B2: 3.28656  Sterimol/B3: 3.82468
  Sterimol/B4: 5.80982  Sterimol/L: 13.5099 
 
 Surface and Volume Properties
  Accessible surface: 435.54  Positive charged surface: 353.059  Negative charged surface: 82.4808  Volume: 204.75
  Hydrophobic surface: 312.68  Hydrophilic surface: 122.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02551305
OAKWOOD-ZINC04290693