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KEYORGANICS-ZINC04050323

 MMsINC code: MMs02118706
Type: Tautomer
Formula: C19H18N2
SMILES:   n1c2CCN(Cc2cc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C19H18N2/c1-2-6-15(7-3-1)13-21-11-10-19-17(14-21)12-16-8-4-5-9-18(16)20-19/h1-9,12H,10-11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.367 g/mol  logS: -3.94956  SlogP: 4.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07886  Sterimol/B1: 2.47351  Sterimol/B2: 3.16159  Sterimol/B3: 4.20521
  Sterimol/B4: 7.08467  Sterimol/L: 15.0341 
 
 Surface and Volume Properties
  Accessible surface: 527.258  Positive charged surface: 327.992  Negative charged surface: 193.801  Volume: 285.5
  Hydrophobic surface: 502.183  Hydrophilic surface: 25.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02118705
KEYORGANICS-ZINC04050323