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PUBCHEM-ZINC06037633

 MMsINC code: MMs03507693
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH3+]C1CC([NH3+])CCC1C
InChI:   InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3/p+2/t5-,6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.08217  SlogP: -0.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142372  Sterimol/B1: 2.88772  Sterimol/B2: 2.96492  Sterimol/B3: 3.14267
  Sterimol/B4: 5.06235  Sterimol/L: 9.83502 
 
 Surface and Volume Properties
  Accessible surface: 333.57  Positive charged surface: 302.081  Negative charged surface: 31.4883  Volume: 154
  Hydrophobic surface: 191.101  Hydrophilic surface: 142.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03507692
PUBCHEM-ZINC06037633