MMsINC Database Search


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MMsINC code: MMs00690917

Type: Ionized
Formula: C₁₉H₂₂F₃N₂O₂+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cc(OC)c(O)cc2)ccc1

InChI:

InChI=1/C19H21F3N2O2/c1-26-18-11-14(5-6-17(18)25)13-23-7-9-24(10-8-23)16-4-2-3-15(12-16)19(20,21)22/h2-6,11-12,25H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.099 kcal/mol

Physical Properties
Molecular Weight: 367.391 g/mol	logS: -3.84751	SlogP: 2.9026	Reactive groups: 0

Topological Properties
Globularity: 0.0765432	Sterimol/B1: 2.14944	Sterimol/B2: 2.27675	Sterimol/B3: 5.41619
Sterimol/B4: 6.88602	Sterimol/L: 16.9466

Surface and Volume Properties
Accessible surface: 615.202	Positive charged surface: 389.653	Negative charged surface: 225.55	Volume: 336.625
Hydrophobic surface: 440.656	Hydrophilic surface: 174.546

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

MMs00690916
CHEMBRIDGE-ZINC01227057