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CHEMDIV-ZINC02457677

 MMsINC code: MMs00876414
Type: Tautomer
Formula: C19H20N2
SMILES:   [nH]1c2c(c3c1CCN(C3)Cc1ccccc1)cccc2C
InChI:   InChI=1/C19H20N2/c1-14-6-5-9-16-17-13-21(11-10-18(17)20-19(14)16)12-15-7-3-2-4-8-15/h2-9,20H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -3.81139  SlogP: 4.56739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627684  Sterimol/B1: 2.32175  Sterimol/B2: 3.63969  Sterimol/B3: 3.99565
  Sterimol/B4: 6.1074  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 534.332  Positive charged surface: 349.233  Negative charged surface: 179.287  Volume: 288.625
  Hydrophobic surface: 500.063  Hydrophilic surface: 34.269
 
 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:


MMs00876413
CHEMDIV-ZINC02457677