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IBS-ZINC04673537

 MMsINC code: MMs01888293
Type: Tautomer
Formula: C25H19N3O3
SMILES:   O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C/2\c3c(N(C)C\2=O)cccc3)ccc
1
InChI:   InChI=1/C25H19N3O3/c1-27-22-13-6-4-10-18(22)20(24(27)29)15-23-26-21-12-5-3-11-19(21)25(30)28(23)16-8-7-9-17(14-16)31-2/h3-15H,1-2H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.48795  SlogP: 4.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794887  Sterimol/B1: 2.28172  Sterimol/B2: 2.53455  Sterimol/B3: 5.2823
  Sterimol/B4: 12.4025  Sterimol/L: 16.2624 
 
 Surface and Volume Properties
  Accessible surface: 643.356  Positive charged surface: 406.247  Negative charged surface: 237.109  Volume: 384
  Hydrophobic surface: 553.526  Hydrophilic surface: 89.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01888292
IBS-ZINC04673537