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ASINEX-ZINC02379864

 MMsINC code: MMs00270543
Type: Neutral
Formula: C14H16N3+
SMILES:   [NH3+]CCCc1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C14H15N3/c15-7-3-6-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h1-2,4-5,8-9H,3,6-7,15H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.303 g/mol  logS: -3.41805  SlogP: 1.89057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110787  Sterimol/B1: 2.37463  Sterimol/B2: 2.3848  Sterimol/B3: 3.99728
  Sterimol/B4: 4.35966  Sterimol/L: 16.3772 
 
 Surface and Volume Properties
  Accessible surface: 475.803  Positive charged surface: 337.056  Negative charged surface: 127.933  Volume: 234.875
  Hydrophobic surface: 354.508  Hydrophilic surface: 121.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00270544
ASINEX-ZINC02379864