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MMsINC code: MMs01879691

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)11-3-4-12-10(8-11)5-6-16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5484 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.63662	SlogP: 1.0623	Reactive groups: 0

Topological Properties
Globularity: 0.114825	Sterimol/B1: 2.33053	Sterimol/B2: 3.12128	Sterimol/B3: 5.50084
Sterimol/B4: 6.40492	Sterimol/L: 14.922

Surface and Volume Properties
Accessible surface: 516.083	Positive charged surface: 285.802	Negative charged surface: 224.711	Volume: 266.75
Hydrophobic surface: 315.154	Hydrophilic surface: 200.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01879690
IBS-ZINC04085658