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ASINEX-ZINC00860901

 MMsINC code: MMs00197138
Type: Tautomer
Formula: C24H21N3O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(C1=O)c1cccnc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H21N3O3/c1-26(2)18-12-10-16(11-13-18)21-20(22(28)17-7-4-3-5-8-17)23(29)24(30)27(21)19-9-6-14-25-15-19/h3-15,21,28H,1-2H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -4.35573  SlogP: 3.8694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116816  Sterimol/B1: 2.44504  Sterimol/B2: 3.28749  Sterimol/B3: 4.46104
  Sterimol/B4: 11.0615  Sterimol/L: 15.4803 
 
 Surface and Volume Properties
  Accessible surface: 650.78  Positive charged surface: 442.563  Negative charged surface: 208.217  Volume: 381.25
  Hydrophobic surface: 547.414  Hydrophilic surface: 103.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00197136
ASINEX-ZINC00860901