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MMsINC code: MMs01970172

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0899 kcal/mol

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

Topological Properties
Globularity: 0.0594612	Sterimol/B1: 2.73581	Sterimol/B2: 3.12483	Sterimol/B3: 4.62517
Sterimol/B4: 5.84529	Sterimol/L: 15.4192

Surface and Volume Properties
Accessible surface: 523.52	Positive charged surface: 309.263	Negative charged surface: 210.248	Volume: 266.75
Hydrophobic surface: 340.43	Hydrophilic surface: 183.09

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:

MMs01970171
IBS-ZINC06759820