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NCID-ZINC01573324

 MMsINC code: MMs02232800
Type: Tautomer
Formula: C18H17ClN2
SMILES:   Cln1c2CCN(Cc2c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C18H17ClN2/c19-21-17-9-5-4-8-15(17)16-13-20(11-10-18(16)21)12-14-6-2-1-3-7-14/h1-9H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.801 g/mol  logS: -4.36162  SlogP: 4.73427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069442  Sterimol/B1: 3.16233  Sterimol/B2: 4.24166  Sterimol/B3: 4.24176
  Sterimol/B4: 5.23492  Sterimol/L: 16.2283 
 
 Surface and Volume Properties
  Accessible surface: 527.593  Positive charged surface: 289.712  Negative charged surface: 232.452  Volume: 289.125
  Hydrophobic surface: 450.411  Hydrophilic surface: 77.182
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02232799
NCID-ZINC01573324