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MMsINC code: MMs03142353

Type: Tautomer
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)C1C(C(C(OC)=O)C(N=C1C)=C)c1n(c2c(c1)cccc2)C)C

InChI:

InChI=1/C20H22N2O4/c1-11-16(19(23)25-4)18(17(12(2)21-11)20(24)26-5)15-10-13-8-6-7-9-14(13)22(15)3/h6-10,16-18H,1H2,2-5H3/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.059 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.1047	SlogP: 3.1877	Reactive groups: 1

Topological Properties
Globularity: 0.425009	Sterimol/B1: 3.05877	Sterimol/B2: 4.35676	Sterimol/B3: 6.00045
Sterimol/B4: 8.07039	Sterimol/L: 13.6061

Surface and Volume Properties
Accessible surface: 571.793	Positive charged surface: 409.261	Negative charged surface: 159.72	Volume: 340.125
Hydrophobic surface: 497.626	Hydrophilic surface: 74.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs03142350
PUBCHEM-ZINC04618270