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OAKWOOD-ZINC00275504

 MMsINC code: MMs02542788
Type: Ionized
Formula: C7H15N2+
SMILES:   [NH+]12C(CCC1)CNCC2
InChI:   InChI=1/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.211 g/mol  logS: 0.0678  SlogP: -1.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163838  Sterimol/B1: 2.68941  Sterimol/B2: 2.95261  Sterimol/B3: 3.82363
  Sterimol/B4: 4.00532  Sterimol/L: 9.35196 
 
 Surface and Volume Properties
  Accessible surface: 314.943  Positive charged surface: 289.054  Negative charged surface: 25.8891  Volume: 142.625
  Hydrophobic surface: 258.904  Hydrophilic surface: 56.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs02542786
OAKWOOD-ZINC00275504