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MMsINC code: MMs01744487

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C(n1c2c(nc1Cc1ccccc1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C19H18N2O3/c22-18(11-6-12-19(23)24)21-16-10-5-4-9-15(16)20-17(21)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9074 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -3.94255	SlogP: 2.18747	Reactive groups: 0

Topological Properties
Globularity: 0.130339	Sterimol/B1: 2.2779	Sterimol/B2: 2.98704	Sterimol/B3: 5.34421
Sterimol/B4: 10.0997	Sterimol/L: 14.0855

Surface and Volume Properties
Accessible surface: 575.863	Positive charged surface: 317.012	Negative charged surface: 258.851	Volume: 311.75
Hydrophobic surface: 444.402	Hydrophilic surface: 131.461

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

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Parent related molecule:

MMs01744486
IBS-ZINC00520050