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MMsINC code: MMs00915684

Type: Ionized
Formula: C₁₉H₂₂N₃O₅-

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C19H23N3O5/c1-3-27-19(26)22-10-8-21(9-11-22)16(23)12-14-13-6-4-5-7-15(13)20(2)17(14)18(24)25/h4-7H,3,8-12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.594 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -2.67262	SlogP: 0.74417	Reactive groups: 0

Topological Properties
Globularity: 0.0666065	Sterimol/B1: 2.12856	Sterimol/B2: 5.29264	Sterimol/B3: 5.35376
Sterimol/B4: 6.04654	Sterimol/L: 19.0076

Surface and Volume Properties
Accessible surface: 630.975	Positive charged surface: 435.686	Negative charged surface: 191.215	Volume: 350.75
Hydrophobic surface: 482.424	Hydrophilic surface: 148.551

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

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Parent related molecule:

MMs00915683
CHEMDIV-ZINC03660300