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ASINEX-ZINC00071130

 MMsINC code: MMs00069171
Type: Neutral
Formula: C15H15N2+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1)C)C=CC=C2C
InChI:   InChI=1/C15H14N2/c1-11-5-7-13(8-6-11)14-10-17-9-3-4-12(2)15(17)16-14/h3-10H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.299 g/mol  logS: -3.47738  SlogP: 3.16522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183064  Sterimol/B1: 2.59424  Sterimol/B2: 2.72571  Sterimol/B3: 3.97649
  Sterimol/B4: 4.8591  Sterimol/L: 14.7387 
 
 Surface and Volume Properties
  Accessible surface: 464.394  Positive charged surface: 312.405  Negative charged surface: 151.989  Volume: 237.875
  Hydrophobic surface: 404.171  Hydrophilic surface: 60.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00069172
ASINEX-ZINC00071130