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CHEMBRIDGE-ZINC03904649

 MMsINC code: MMs00757407
Type: Neutral
Formula: C19H19N2+
SMILES:   [nH+]1c2c(n(CC(C)=C)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C19H18N2/c1-15(2)14-21-18-11-7-6-10-17(18)20-19(21)13-12-16-8-4-3-5-9-16/h3-13H,1,14H2,2H3/p+1/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.375 g/mol  logS: -4.26648  SlogP: 4.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457783  Sterimol/B1: 2.20127  Sterimol/B2: 2.73725  Sterimol/B3: 4.61159
  Sterimol/B4: 7.73322  Sterimol/L: 16.1643 
 
 Surface and Volume Properties
  Accessible surface: 535.246  Positive charged surface: 320.343  Negative charged surface: 214.903  Volume: 299.375
  Hydrophobic surface: 466.93  Hydrophilic surface: 68.316
 
 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


MMs00757408
CHEMBRIDGE-ZINC03904649