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ASINEX-ZINC04540755

 MMsINC code: MMs00350756
Type: Tautomer
Formula: C13H23N3+2
SMILES:   [nH+]1ccn(c1)CCC[NH2+]CC1CCC=CC1
InChI:   InChI=1/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2/p+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -0.81309  SlogP: 0.8784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455694  Sterimol/B1: 3.085  Sterimol/B2: 3.09596  Sterimol/B3: 3.18916
  Sterimol/B4: 4.84713  Sterimol/L: 16.3193 
 
 Surface and Volume Properties
  Accessible surface: 505.907  Positive charged surface: 451.053  Negative charged surface: 54.8532  Volume: 249.125
  Hydrophobic surface: 339.463  Hydrophilic surface: 166.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00350755
ASINEX-ZINC04540755