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MMsINC code: MMs01970170

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NC(CC)C(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O3/c1-2-12(15(19)20)17-14(18)8-7-10-9-16-13-6-4-3-5-11(10)13/h3-6,9,12,16H,2,7-8H2,1H3,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.034 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.54957	SlogP: 0.74517	Reactive groups: 0

Topological Properties
Globularity: 0.0749186	Sterimol/B1: 2.52393	Sterimol/B2: 3.14328	Sterimol/B3: 5.31527
Sterimol/B4: 6.40401	Sterimol/L: 15.5236

Surface and Volume Properties
Accessible surface: 521.262	Positive charged surface: 306.693	Negative charged surface: 210.767	Volume: 265.125
Hydrophobic surface: 336.404	Hydrophilic surface: 184.858

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:

MMs01970169
IBS-ZINC06759819