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ASINEX-ZINC00793070

 MMsINC code: MMs00165633
Type: Neutral
Formula: C14H15N2+
SMILES:   [nH+]1c2c([nH]c1C(C)C)cc1c(c2)cccc1
InChI:   InChI=1/C14H14N2/c1-9(2)14-15-12-7-10-5-3-4-6-11(10)8-13(12)16-14/h3-9H,1-2H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.288 g/mol  logS: -4.0539  SlogP: 3.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509184  Sterimol/B1: 2.38297  Sterimol/B2: 3.8382  Sterimol/B3: 4.29739
  Sterimol/B4: 4.895  Sterimol/L: 14.1191 
 
 Surface and Volume Properties
  Accessible surface: 439.404  Positive charged surface: 286.125  Negative charged surface: 143.512  Volume: 225.125
  Hydrophobic surface: 342.98  Hydrophilic surface: 96.424
 
 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


MMs00165634
ASINEX-ZINC00793070