MMsINC Database Search


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MMsINC code: MMs00168689

Type: Tautomer
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H20N2O4/c1-14-7-8-15(2)17(11-14)21(26)19-20(18-6-4-10-29-18)25(23(28)22(19)27)13-16-5-3-9-24-12-16/h3-12,19-20H,13H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.416 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -4.97011	SlogP: 3.80504	Reactive groups: 0

Topological Properties
Globularity: 0.229943	Sterimol/B1: 2.10588	Sterimol/B2: 3.44808	Sterimol/B3: 5.66892
Sterimol/B4: 6.71141	Sterimol/L: 14.3057

Surface and Volume Properties
Accessible surface: 571.416	Positive charged surface: 357.451	Negative charged surface: 213.965	Volume: 364.75
Hydrophobic surface: 457.541	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00168687
ASINEX-ZINC00798048