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CHEMBRIDGE-ZINC01473118

 MMsINC code: MMs00694476
Type: Tautomer
Formula: C20H18N2
SMILES:   n1c2c(n(CC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C20H18N2/c1-2-22-19-13-6-5-12-18(19)21-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -5.53843  SlogP: 5.06657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132458  Sterimol/B1: 2.57116  Sterimol/B2: 2.75433  Sterimol/B3: 4.5912
  Sterimol/B4: 7.81069  Sterimol/L: 13.5811 
 
 Surface and Volume Properties
  Accessible surface: 513.734  Positive charged surface: 303.172  Negative charged surface: 201.048  Volume: 296.25
  Hydrophobic surface: 482.617  Hydrophilic surface: 31.117
 
 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:


MMs00694475
CHEMBRIDGE-ZINC01473118