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ASINEX-ZINC00923255

 MMsINC code: MMs00222243
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(cc1C)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-15-11-17(7-8-19(15)31-2)22(28)20-21(18-6-4-10-26-13-18)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)=115.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.32507  SlogP: 3.77742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191879  Sterimol/B1: 2.39545  Sterimol/B2: 4.452  Sterimol/B3: 6.14011
  Sterimol/B4: 6.50483  Sterimol/L: 15.0209 
 
 Surface and Volume Properties
  Accessible surface: 602.861  Positive charged surface: 425.917  Negative charged surface: 176.944  Volume: 387.875
  Hydrophobic surface: 456.99  Hydrophilic surface: 145.871
 
 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:


MMs00222242
ASINEX-ZINC00923255