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MMsINC code: MMs00859933

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(CC)c1cc2c(nc(cc2Nc2ccc(cc2)C(=O)[O-])C)cc1

InChI:

InChI=1/C19H18N2O3/c1-3-24-15-8-9-17-16(11-15)18(10-12(2)20-17)21-14-6-4-13(5-7-14)19(22)23/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6113 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.51457	SlogP: 3.04902	Reactive groups: 0

Topological Properties
Globularity: 0.0433675	Sterimol/B1: 2.0886	Sterimol/B2: 3.25035	Sterimol/B3: 3.65114
Sterimol/B4: 9.55144	Sterimol/L: 17.1578

Surface and Volume Properties
Accessible surface: 593.786	Positive charged surface: 342.232	Negative charged surface: 246.375	Volume: 311.125
Hydrophobic surface: 448.235	Hydrophilic surface: 145.551

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

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:

MMs00859932
CHEMDIV-ZINC00949045