MMsINC Database Search


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MMsINC code: MMs01688860

Type: Ionized
Formula: C₁₆H₂₂F₃N₂O₂+

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)(C)C

InChI:

InChI=1/C16H21F3N2O2/c1-15(2,21-7-9-23-10-8-21)11-20-14(22)12-3-5-13(6-4-12)16(17,18)19/h3-6H,7-11H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8969 kcal/mol

Physical Properties
Molecular Weight: 331.358 g/mol	logS: -3.40696	SlogP: 1.4404	Reactive groups: 0

Topological Properties
Globularity: 0.103002	Sterimol/B1: 2.57958	Sterimol/B2: 3.184	Sterimol/B3: 4.11057
Sterimol/B4: 6.57802	Sterimol/L: 14.5016

Surface and Volume Properties
Accessible surface: 538.801	Positive charged surface: 335.681	Negative charged surface: 203.12	Volume: 301.875
Hydrophobic surface: 366.824	Hydrophilic surface: 171.977

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

search links for this molecule:

Parent related molecule:

MMs01688859
ENAMINE-ZINC06639876