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MMsINC code: MMs02031428

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H18N2O3/c1-12-9-14-10-13(7-8-17(14)21(12)2)11-20-18(22)15-5-3-4-6-16(15)19(23)24/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1018 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.02606	SlogP: 2.40582	Reactive groups: 0

Topological Properties
Globularity: 0.0463342	Sterimol/B1: 2.30393	Sterimol/B2: 3.61899	Sterimol/B3: 4.93714
Sterimol/B4: 5.36568	Sterimol/L: 17.4552

Surface and Volume Properties
Accessible surface: 568.468	Positive charged surface: 325.233	Negative charged surface: 237.766	Volume: 311.375
Hydrophobic surface: 457.46	Hydrophilic surface: 111.008

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

MMs02031427
IFLAB-ZINC04251615