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APOLLO-ZINC02572554

 MMsINC code: MMs00054749
Type: Tautomer
Formula: C13H32N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CCC[NH+](CCC)CCC
InChI:   InChI=1/C13H29N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h14H,3-13H2,1-2H3/p+3

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Potential Energy
Epot(MMFF94)=93.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.42 g/mol  logS: -0.48866  SlogP: -2.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615778  Sterimol/B1: 2.03431  Sterimol/B2: 3.14782  Sterimol/B3: 3.48055
  Sterimol/B4: 8.8708  Sterimol/L: 14.7359 
 
 Surface and Volume Properties
  Accessible surface: 545.786  Positive charged surface: 490.439  Negative charged surface: 55.3476  Volume: 282.625
  Hydrophobic surface: 410.47  Hydrophilic surface: 135.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00054748
APOLLO-ZINC02572554