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MMsINC code: MMs02248026

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C(NC(CCCC)C(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O3/c1-2-3-7-14(16(20)21)18-15(19)13-10-9-11-6-4-5-8-12(11)17-13/h4-6,8-10,14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9959 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -4.08818	SlogP: 1.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0963064	Sterimol/B1: 2.08877	Sterimol/B2: 2.56424	Sterimol/B3: 4.7888
Sterimol/B4: 7.81105	Sterimol/L: 15.265

Surface and Volume Properties
Accessible surface: 543.201	Positive charged surface: 312.913	Negative charged surface: 224.785	Volume: 279.375
Hydrophobic surface: 387.808	Hydrophilic surface: 155.393

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

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:

MMs02248025
NCID-ZINC01593636