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MMsINC code: MMs00761598

Type: Tautomer
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)16-10-8-14(9-11-16)18-17(19(25)15-6-4-3-5-7-15)20(26)21(27)23(18)12-13-24/h3-11,18,24-25H,12-13H2,1-2H3/b19-17+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.747 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.58747	SlogP: 2.2621	Reactive groups: 1

Topological Properties
Globularity: 0.17236	Sterimol/B1: 2.61877	Sterimol/B2: 2.94637	Sterimol/B3: 4.9927
Sterimol/B4: 9.65161	Sterimol/L: 15.1724

Surface and Volume Properties
Accessible surface: 617.198	Positive charged surface: 439.624	Negative charged surface: 177.574	Volume: 354.5
Hydrophobic surface: 485.015	Hydrophilic surface: 132.183

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00761596
CHEMBRIDGE-ZINC04095387