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MMsINC code: MMs02170250

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(NCc1ncccc1)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C16H20N2O3/c1-10-7-13(14(16(20)21)8-11(10)2)15(19)18-9-12-5-3-4-6-17-12/h3-6,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.276 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -1.27434	SlogP: 1.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0727037	Sterimol/B1: 2.1822	Sterimol/B2: 3.51701	Sterimol/B3: 3.61216
Sterimol/B4: 7.95876	Sterimol/L: 15.2073

Surface and Volume Properties
Accessible surface: 529.694	Positive charged surface: 340.842	Negative charged surface: 188.852	Volume: 281.75
Hydrophobic surface: 406.117	Hydrophilic surface: 123.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02170249
MAYBRIDGE-ZINC04347872