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ASINEX-ZINC01087464

 MMsINC code: MMs00228738
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-9-11-18(12-10-16)23(28)21-22(19-7-3-4-8-20(19)31-2)27(25(30)24(21)29)15-17-6-5-13-26-14-17/h3-14,21-22H,15H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.795  SlogP: 3.91222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198965  Sterimol/B1: 4.46579  Sterimol/B2: 4.68425  Sterimol/B3: 4.90975
  Sterimol/B4: 8.16434  Sterimol/L: 15.8811 
 
 Surface and Volume Properties
  Accessible surface: 673.664  Positive charged surface: 413.439  Negative charged surface: 260.225  Volume: 398.125
  Hydrophobic surface: 561.471  Hydrophilic surface: 112.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00228740
ASINEX-ZINC01087464


MMs00228741
ASINEX-ZINC01087464


MMs00228739
ASINEX-ZINC01087464