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MAYBRIDGE-ZINC00097670

 MMsINC code: MMs02131204
Type: Neutral
Formula: C19H17N2+
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1-c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C19H16N2/c1-12-10-17-18(11-13(12)2)21-19(20-17)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.359 g/mol  logS: -7.29157  SlogP: 4.41904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569536  Sterimol/B1: 2.19051  Sterimol/B2: 4.05227  Sterimol/B3: 4.20016
  Sterimol/B4: 5.69676  Sterimol/L: 15.2545 
 
 Surface and Volume Properties
  Accessible surface: 523.131  Positive charged surface: 314.627  Negative charged surface: 199.023  Volume: 286.125
  Hydrophobic surface: 466.857  Hydrophilic surface: 56.274
 
 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


MMs02131205
MAYBRIDGE-ZINC00097670