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PUBCHEM-ZINC06495113

 MMsINC code: MMs03767748
Type: Ionized
Formula: C6H14N2
SMILES:   [NH3+]C1[N-]CCC(C1)C
InChI:   InChI=1/C6H13N2/c1-5-2-3-8-6(7)4-5/h5-6H,2-4,7H2,1H3/q-1/p+1/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: -0.19894  SlogP: 0.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175851  Sterimol/B1: 2.62846  Sterimol/B2: 2.79923  Sterimol/B3: 3.07803
  Sterimol/B4: 5.10899  Sterimol/L: 9.43197 
 
 Surface and Volume Properties
  Accessible surface: 301.634  Positive charged surface: 250.711  Negative charged surface: 50.9227  Volume: 127.625
  Hydrophobic surface: 205.636  Hydrophilic surface: 95.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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:


MMs03767747
PUBCHEM-ZINC06495113