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PUBCHEM-ZINC04008112

 MMsINC code: MMs03086954
Type: Tautomer
Formula: C20H18N2
SMILES:   n1c/2c(CCC\C\2=C/c2ccccc2N)cc2c1cccc2
InChI:   InChI=1/C20H18N2/c21-18-10-3-1-6-14(18)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22-20(16)17/h1-4,6-7,10-13H,5,8-9,21H2/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -4.6851  SlogP: 4.69387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129509  Sterimol/B1: 2.56076  Sterimol/B2: 2.87738  Sterimol/B3: 4.37767
  Sterimol/B4: 9.7001  Sterimol/L: 11.9792 
 
 Surface and Volume Properties
  Accessible surface: 503.377  Positive charged surface: 327.758  Negative charged surface: 170.907  Volume: 292.625
  Hydrophobic surface: 440.011  Hydrophilic surface: 63.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03086953
PUBCHEM-ZINC04008112