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ASINEX-ZINC00836299

 MMsINC code: MMs00186782
Type: Tautomer
Formula: C23H18N2O4
SMILES:   O(C)c1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1ncccc1
InChI:   InChI=1/C23H18N2O4/c1-29-17-12-10-15(11-13-17)20-19(21(26)16-7-3-2-4-8-16)22(27)23(28)25(20)18-9-5-6-14-24-18/h2-14,20,26H,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.78996  SlogP: 3.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.312889  Sterimol/B1: 2.52189  Sterimol/B2: 3.85968  Sterimol/B3: 5.78803
  Sterimol/B4: 9.87434  Sterimol/L: 14.4157 
 
 Surface and Volume Properties
  Accessible surface: 595.944  Positive charged surface: 381.169  Negative charged surface: 214.775  Volume: 361.375
  Hydrophobic surface: 458.796  Hydrophilic surface: 137.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00186778
ASINEX-ZINC00836299