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MMsINC code: MMs01851735

Type: Ionized
Formula: C₂₀H₂₂N₃O₄-

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CC(=O)[O-])-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H23N3O4/c1-20(2,3)13-8-6-12(7-9-13)17-16-14(10-23(17)11-15(24)25)21(4)19(27)22(5)18(16)26/h6-10H,11H2,1-5H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4177 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -4.7342	SlogP: 2.1107	Reactive groups: 0

Topological Properties
Globularity: 0.0653107	Sterimol/B1: 3.56858	Sterimol/B2: 3.73811	Sterimol/B3: 5.47686
Sterimol/B4: 6.62171	Sterimol/L: 16.1895

Surface and Volume Properties
Accessible surface: 613.404	Positive charged surface: 410.249	Negative charged surface: 203.155	Volume: 352.75
Hydrophobic surface: 413.091	Hydrophilic surface: 200.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01851734
IBS-ZINC02400608