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PUBCHEM-ZINC02042699

 MMsINC code: MMs02863739
Type: Ionized
Formula: C12H27N3+2
SMILES:   [NH+](CCCC([NH2+]CCC#N)C)(CC)CC
InChI:   InChI=1/C12H25N3/c1-4-15(5-2)11-6-8-12(3)14-10-7-9-13/h12,14H,4-8,10-11H2,1-3H3/p+2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.85105  SlogP: -0.443116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155282  Sterimol/B1: 2.46819  Sterimol/B2: 4.31234  Sterimol/B3: 5.5509
  Sterimol/B4: 6.37753  Sterimol/L: 14.3259 
 
 Surface and Volume Properties
  Accessible surface: 526.582  Positive charged surface: 411.441  Negative charged surface: 115.14  Volume: 260.25
  Hydrophobic surface: 345.67  Hydrophilic surface: 180.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02863738
PUBCHEM-ZINC02042699