MMsINC Database Search


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MMsINC code: MMs00176958

Type: Tautomer
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-14(25)19-20(15-7-3-2-4-8-15)24(22(27)21(19)26)12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,19-20,23H,11-12H2,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4133 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.11967	SlogP: 3.16367	Reactive groups: 0

Topological Properties
Globularity: 0.100214	Sterimol/B1: 2.9924	Sterimol/B2: 5.07545	Sterimol/B3: 5.24891
Sterimol/B4: 5.73376	Sterimol/L: 16.3598

Surface and Volume Properties
Accessible surface: 594.807	Positive charged surface: 332.515	Negative charged surface: 257.187	Volume: 347.375
Hydrophobic surface: 451.241	Hydrophilic surface: 143.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00176956
ASINEX-ZINC00813559