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CHEMBRIDGE-ZINC03904646

 MMsINC code: MMs00757404
Type: Tautomer
Formula: C19H20N2
SMILES:   n1c2c(n(CCCC)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2/c1-2-3-15-21-18-12-8-7-11-17(18)20-19(21)14-13-16-9-5-4-6-10-16/h4-14H,2-3,15H2,1H3/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -4.82189  SlogP: 5.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040907  Sterimol/B1: 2.1401  Sterimol/B2: 2.5218  Sterimol/B3: 4.09326
  Sterimol/B4: 10.2553  Sterimol/L: 15.8684 
 
 Surface and Volume Properties
  Accessible surface: 565.648  Positive charged surface: 339.287  Negative charged surface: 226.361  Volume: 300.125
  Hydrophobic surface: 522.623  Hydrophilic surface: 43.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00757403
CHEMBRIDGE-ZINC03904646