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MMsINC code: MMs00927621

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C21H22N2O4/c1-3-23-18-8-6-5-7-16(18)17(20(23)21(25)26)13-19(24)22-14-9-11-15(12-10-14)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4289 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.68782	SlogP: 2.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0659439	Sterimol/B1: 2.44924	Sterimol/B2: 3.79942	Sterimol/B3: 4.34454
Sterimol/B4: 8.28875	Sterimol/L: 17.952

Surface and Volume Properties
Accessible surface: 628.793	Positive charged surface: 382.002	Negative charged surface: 242.177	Volume: 353.5
Hydrophobic surface: 494.437	Hydrophilic surface: 134.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00927620
CHEMDIV-ZINC04116176