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ASINEX-ZINC00858188

 MMsINC code: MMs00196172
Type: Tautomer
Formula: C25H21NO4
SMILES:   Oc1ccc(N2C(C(C(=O)c3ccc(cc3)C)C(=O)C2=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H21NO4/c1-15-3-7-17(8-4-15)22-21(23(28)18-9-5-16(2)6-10-18)24(29)25(30)26(22)19-11-13-20(27)14-12-19/h3-14,21-22,27H,1-2H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.17069  SlogP: 4.26064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147813  Sterimol/B1: 2.21947  Sterimol/B2: 2.90352  Sterimol/B3: 5.12254
  Sterimol/B4: 9.86564  Sterimol/L: 16.7512 
 
 Surface and Volume Properties
  Accessible surface: 623.45  Positive charged surface: 361.299  Negative charged surface: 262.152  Volume: 380.125
  Hydrophobic surface: 476.872  Hydrophilic surface: 146.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00196171
ASINEX-ZINC00858188