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PUBCHEM-ZINC06135769

 MMsINC code: MMs03556111
Type: Tautomer
Formula: C26H21NO3
SMILES:   O=C\1c2c(cccc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)/C/1=C(/O)\c1ccccc
1
InChI:   InChI=1/C26H21NO3/c1-27(2)19-14-12-17(13-15-19)16-22-23(24(28)18-8-4-3-5-9-18)26(30)21-11-7-6-10-20(21)25(22)29/h3-16,28H,1-2H3/b22-16-,24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -6.31165  SlogP: 5.1845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349005  Sterimol/B1: 3.35357  Sterimol/B2: 3.93845  Sterimol/B3: 5.42922
  Sterimol/B4: 6.41763  Sterimol/L: 18.5251 
 
 Surface and Volume Properties
  Accessible surface: 657.042  Positive charged surface: 426.804  Negative charged surface: 230.239  Volume: 385.625
  Hydrophobic surface: 588.262  Hydrophilic surface: 68.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03556110
PUBCHEM-ZINC06135769