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APOLLO-ZINC02556738

 MMsINC code: MMs00053425
Type: Tautomer
Formula: C12H30N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CC[NH+](CCC)CCC
InChI:   InChI=1/C12H27N3/c1-3-7-14(8-4-2)11-12-15-9-5-13-6-10-15/h13H,3-12H2,1-2H3/p+3

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Potential Energy
Epot(MMFF94)=120.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.393 g/mol  logS: -0.28689  SlogP: -2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644784  Sterimol/B1: 2.21625  Sterimol/B2: 3.02038  Sterimol/B3: 3.12101
  Sterimol/B4: 8.95199  Sterimol/L: 13.3863 
 
 Surface and Volume Properties
  Accessible surface: 519.712  Positive charged surface: 466.524  Negative charged surface: 53.1882  Volume: 264.25
  Hydrophobic surface: 383.745  Hydrophilic surface: 135.967
 
 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:


MMs00053424
APOLLO-ZINC02556738