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ASINEX-ZINC00647598

 MMsINC code: MMs00145158
Type: Neutral
Formula: C24H22N2O3
SMILES:   O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H22N2O3/c1-15-8-13-19(14-16(15)2)26-22(17-9-11-18(12-10-17)24(28)29-3)25-21-7-5-4-6-20(21)23(26)27/h4-14,22,25H,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -6.17238  SlogP: 4.95664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177381  Sterimol/B1: 3.25261  Sterimol/B2: 4.91335  Sterimol/B3: 6.20929
  Sterimol/B4: 7.88153  Sterimol/L: 14.6709 
 
 Surface and Volume Properties
  Accessible surface: 651.814  Positive charged surface: 404.348  Negative charged surface: 247.466  Volume: 376
  Hydrophobic surface: 565.198  Hydrophilic surface: 86.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.