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PUBCHEM-ZINC05847179

 MMsINC code: MMs03414378
Type: Ionized
Formula: C5H12N2
SMILES:   [NH3+]C1[N-]CCCC1
InChI:   InChI=1/C5H11N2/c6-5-3-1-2-4-7-5/h5H,1-4,6H2/q-1/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.31628  SlogP: 0.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22118  Sterimol/B1: 2.52475  Sterimol/B2: 2.80581  Sterimol/B3: 3.15495
  Sterimol/B4: 4.90538  Sterimol/L: 8.5642 
 
 Surface and Volume Properties
  Accessible surface: 276.784  Positive charged surface: 233.935  Negative charged surface: 42.8491  Volume: 112.125
  Hydrophobic surface: 198.236  Hydrophilic surface: 78.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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:


MMs03414377
PUBCHEM-ZINC05847179