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ENAMINE-ZINC05658044

 MMsINC code: MMs01631172
Type: Tautomer
Formula: C24H20N2O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1
InChI:   InChI=1/C24H20N2O2/c1-16-12-13-22(17(2)14-16)26-23(27)20-11-7-6-10-19(20)21(24(26)28)15-25-18-8-4-3-5-9-18/h3-15,25H,1-2H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -6.26594  SlogP: 4.94344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677189  Sterimol/B1: 3.59734  Sterimol/B2: 3.67494  Sterimol/B3: 4.71423
  Sterimol/B4: 8.82032  Sterimol/L: 17.8191 
 
 Surface and Volume Properties
  Accessible surface: 635.263  Positive charged surface: 336.93  Negative charged surface: 298.332  Volume: 362.375
  Hydrophobic surface: 579.9  Hydrophilic surface: 55.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01631171
ENAMINE-ZINC05658044