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MMsINC code: MMs01940321

Type: Tautomer
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\NCc1ncccc1

InChI:

InChI=1/C23H19N3O3/c1-29-21-12-5-4-11-20(21)26-22(27)18-10-3-2-9-17(18)19(23(26)28)15-24-14-16-8-6-7-13-25-16/h2-13,15,24H,14H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.45 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.52075	SlogP: 3.6743	Reactive groups: 0

Topological Properties
Globularity: 0.107147	Sterimol/B1: 2.30876	Sterimol/B2: 2.62084	Sterimol/B3: 6.73385
Sterimol/B4: 8.07413	Sterimol/L: 18.1614

Surface and Volume Properties
Accessible surface: 654.771	Positive charged surface: 405.86	Negative charged surface: 248.911	Volume: 365.875
Hydrophobic surface: 578.533	Hydrophilic surface: 76.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01940320
IBS-ZINC05342700