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CHEMBRIDGE-ZINC00433059

 MMsINC code: MMs00613299
Type: Neutral
Formula: C18H15N2+
SMILES:   [nH+]1c2n(cc1-c1cc3c(cc1)cccc3)C=CC(=C2)C
InChI:   InChI=1/C18H14N2/c1-13-8-9-20-12-17(19-18(20)10-13)16-7-6-14-4-2-3-5-15(14)11-16/h2-12H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.332 g/mol  logS: -5.19479  SlogP: 4.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123227  Sterimol/B1: 2.28415  Sterimol/B2: 2.86232  Sterimol/B3: 2.93669
  Sterimol/B4: 5.42787  Sterimol/L: 16.8308 
 
 Surface and Volume Properties
  Accessible surface: 503.268  Positive charged surface: 321.236  Negative charged surface: 171.453  Volume: 268.125
  Hydrophobic surface: 433.937  Hydrophilic surface: 69.331
 
 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


MMs00613300
CHEMBRIDGE-ZINC00433059