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ASINEX-ZINC02497388

 MMsINC code: MMs00273563
Type: Tautomer
Formula: C14H27N3+2
SMILES:   [nH+]1ccn(c1)CCC[NH2+]C1CCC(CC1)CC
InChI:   InChI=1/C14H25N3/c1-2-13-4-6-14(7-5-13)16-8-3-10-17-11-9-15-12-17/h9,11-14,16H,2-8,10H2,1H3/p+2/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.391 g/mol  logS: -2.30462  SlogP: 1.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041556  Sterimol/B1: 2.29746  Sterimol/B2: 2.95179  Sterimol/B3: 3.48493
  Sterimol/B4: 5.2593  Sterimol/L: 18.0178 
 
 Surface and Volume Properties
  Accessible surface: 529.366  Positive charged surface: 479.588  Negative charged surface: 49.7781  Volume: 272.625
  Hydrophobic surface: 376.704  Hydrophilic surface: 152.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs00273562
ASINEX-ZINC02497388