MMsINC Database Search


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MMsINC code: MMs01431303

Type: Ionized
Formula: C₁₉H₂₂F₃N₂O+

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H21F3N2O/c1-24(2)17(15-8-4-3-5-9-15)13-23-18(25)12-14-7-6-10-16(11-14)19(20,21)22/h3-11,17H,12-13H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3641 kcal/mol

Physical Properties
Molecular Weight: 351.392 g/mol	logS: -4.29043	SlogP: 2.65687	Reactive groups: 0

Topological Properties
Globularity: 0.0838883	Sterimol/B1: 2.84897	Sterimol/B2: 3.03659	Sterimol/B3: 4.89756
Sterimol/B4: 6.38461	Sterimol/L: 17.5774

Surface and Volume Properties
Accessible surface: 612.54	Positive charged surface: 353.151	Negative charged surface: 259.389	Volume: 335.875
Hydrophobic surface: 431.568	Hydrophilic surface: 180.972

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

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:

MMs01431302
ENAMINE-ZINC03419918