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ASINEX-ZINC00068060

 MMsINC code: MMs00068470
Type: Tautomer
Formula: C12H26N2+2
SMILES:   [NH2+]1CCCCC1CC[NH+]1CCCCC1
InChI:   InChI=1/C12H24N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h12-13H,1-11H2/p+2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -0.91666  SlogP: -0.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567019  Sterimol/B1: 3.00997  Sterimol/B2: 3.03111  Sterimol/B3: 3.60441
  Sterimol/B4: 4.0036  Sterimol/L: 14.5597 
 
 Surface and Volume Properties
  Accessible surface: 460.642  Positive charged surface: 416.401  Negative charged surface: 44.2403  Volume: 233.25
  Hydrophobic surface: 402.823  Hydrophilic surface: 57.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00068469
ASINEX-ZINC00068060