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ASINEX-ZINC00923213

 MMsINC code: MMs00222212
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(cc1C)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(5-6-19(15)31-2)22(28)20-21(17-7-10-25-11-8-17)27(24(30)23(20)29)14-16-4-3-9-26-13-16/h3-13,20-21H,14H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.22341  SlogP: 3.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112007  Sterimol/B1: 3.0698  Sterimol/B2: 3.39236  Sterimol/B3: 5.54303
  Sterimol/B4: 6.05303  Sterimol/L: 17.538 
 
 Surface and Volume Properties
  Accessible surface: 632.436  Positive charged surface: 431.345  Negative charged surface: 201.091  Volume: 382.875
  Hydrophobic surface: 495.922  Hydrophilic surface: 136.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00222210
ASINEX-ZINC00923213