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ENAMINE-ZINC03319631

 MMsINC code: MMs01369400
Type: Tautomer
Formula: C22H20N2
SMILES:   [nH]1c2c(cccc2)c(C(CN)c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C22H20N2/c23-15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)24-22(21)17-11-5-2-6-12-17/h1-14,19,24H,15,23H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.43881  SlogP: 4.9255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313891  Sterimol/B1: 4.39118  Sterimol/B2: 4.82187  Sterimol/B3: 5.12803
  Sterimol/B4: 6.59162  Sterimol/L: 13.8251 
 
 Surface and Volume Properties
  Accessible surface: 560.756  Positive charged surface: 330.678  Negative charged surface: 226.84  Volume: 325.375
  Hydrophobic surface: 479.642  Hydrophilic surface: 81.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01369399
ENAMINE-ZINC03319631