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CHEMBRIDGE-ZINC03876505

 MMsINC code: MMs00755280
Type: Neutral
Formula: C20H17N2+
SMILES:   [nH+]1c2c([nH]c1C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H16N2/c1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.37 g/mol  logS: -5.0574  SlogP: 4.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151126  Sterimol/B1: 2.37934  Sterimol/B2: 3.34817  Sterimol/B3: 4.42506
  Sterimol/B4: 9.76098  Sterimol/L: 13.2406 
 
 Surface and Volume Properties
  Accessible surface: 545.939  Positive charged surface: 322.781  Negative charged surface: 223.158  Volume: 298.125
  Hydrophobic surface: 499.519  Hydrophilic surface: 46.42
 
 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


MMs00755281
CHEMBRIDGE-ZINC03876505