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ENAMINE-ZINC03226656

 MMsINC code: MMs01316497
Type: Tautomer
Formula: C25H27N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C/c1ccc(N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C25H27N3O3/c1-4-28(18-20-8-6-5-7-9-20)22-13-10-19(11-14-22)17-26-27-25(29)21-12-15-23(30-2)24(16-21)31-3/h5-17H,4,18H2,1-3H3,(H,27,29)/b26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.66143  SlogP: 4.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484454  Sterimol/B1: 2.9468  Sterimol/B2: 3.02253  Sterimol/B3: 4.17823
  Sterimol/B4: 9.1136  Sterimol/L: 20.0466 
 
 Surface and Volume Properties
  Accessible surface: 719.776  Positive charged surface: 481.885  Negative charged surface: 237.891  Volume: 418.625
  Hydrophobic surface: 582.948  Hydrophilic surface: 136.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01316496
ENAMINE-ZINC03226656