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PUBCHEM-ZINC03644521

 MMsINC code: MMs03032451
Type: Ionized
Formula: C9H24N2+2
SMILES:   [NH2+](C(CC([NH2+]CC)C)C)CC
InChI:   InChI=1/C9H22N2/c1-5-10-8(3)7-9(4)11-6-2/h8-11H,5-7H2,1-4H3/p+2/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=28.7585 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: 0.223819  Sterimol/B1: 2.30398  Sterimol/B2: 3.09045  Sterimol/B3: 4.91385
  Sterimol/B4: 5.21352  Sterimol/L: 12.0765 
 
 Surface and Volume Properties
  Accessible surface: 429.542  Positive charged surface: 345.372  Negative charged surface: 84.17  Volume: 204.875
  Hydrophobic surface: 303.271  Hydrophilic surface: 126.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03032450
PUBCHEM-ZINC03644521