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MMsINC code: MMs03215395

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

o1nc(-c2cccc(CC(C)C)c2NC)c(C(=O)[O-])c1C

InChI:

InChI=1/C16H20N2O3/c1-9(2)8-11-6-5-7-12(14(11)17-4)15-13(16(19)20)10(3)21-18-15/h5-7,9,17H,8H2,1-4H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2384 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -4.47224	SlogP: 2.25369	Reactive groups: 0

Topological Properties
Globularity: 0.0909419	Sterimol/B1: 3.02771	Sterimol/B2: 3.95981	Sterimol/B3: 4.68941
Sterimol/B4: 6.1432	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 517.858	Positive charged surface: 318.963	Negative charged surface: 198.895	Volume: 285.5
Hydrophobic surface: 386.976	Hydrophilic surface: 130.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03215394
PUBCHEM-ZINC05159591