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MMsINC code: MMs01992871

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C(n1c2c(nc1CCCC)cccc2)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1593 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -5.30815	SlogP: 2.43087	Reactive groups: 0

Topological Properties
Globularity: 0.1555	Sterimol/B1: 3.73615	Sterimol/B2: 4.11409	Sterimol/B3: 4.93918
Sterimol/B4: 7.69063	Sterimol/L: 13.8377

Surface and Volume Properties
Accessible surface: 549.709	Positive charged surface: 317.555	Negative charged surface: 232.154	Volume: 310
Hydrophobic surface: 426.374	Hydrophilic surface: 123.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01992870
IFLAB-ZINC02666077