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MMsINC code: MMs00394322

Type: Ionized
Formula: C₁₉H₂₂FN₂O₂+

SMILES:

Fc1ccccc1C(=O)NC1CC2[NH+](C(C1)CC2)Cc1occc1

InChI:

InChI=1/C19H21FN2O2/c20-18-6-2-1-5-17(18)19(23)21-13-10-14-7-8-15(11-13)22(14)12-16-4-3-9-24-16/h1-6,9,13-15H,7-8,10-12H2,(H,21,23)/p+1/t13-,14+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.918 kcal/mol

Physical Properties
Molecular Weight: 329.395 g/mol	logS: -4.32372	SlogP: 2.1934	Reactive groups: 0

Topological Properties
Globularity: 0.0851271	Sterimol/B1: 2.5604	Sterimol/B2: 3.81091	Sterimol/B3: 4.19229
Sterimol/B4: 5.63816	Sterimol/L: 17.6068

Surface and Volume Properties
Accessible surface: 566.758	Positive charged surface: 338.914	Negative charged surface: 227.844	Volume: 319
Hydrophobic surface: 515.504	Hydrophilic surface: 51.254

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

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:

MMs00394321
ASINEX-ZINC04886396