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ASINEX-ZINC00914516

 MMsINC code: MMs00217591
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc
1
InChI:   InChI=1/C24H21N3O4/c1-15-11-18(31-2)7-8-19(15)22(28)20-21(17-6-4-10-26-13-17)27(24(30)23(20)29)14-16-5-3-9-25-12-16/h3-13,21,28H,14H2,1-2H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.63852  SlogP: 3.77742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147491  Sterimol/B1: 2.55331  Sterimol/B2: 2.79945  Sterimol/B3: 5.53301
  Sterimol/B4: 8.06488  Sterimol/L: 15.2737 
 
 Surface and Volume Properties
  Accessible surface: 592.743  Positive charged surface: 407.204  Negative charged surface: 185.539  Volume: 387.375
  Hydrophobic surface: 438.243  Hydrophilic surface: 154.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00217590
ASINEX-ZINC00914516