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MMsINC code: MMs03223973

Type: Ionized
Formula: C₁₈H₂₁F₃N₃O₂+

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)NCC[NH+](C)C)C1=O

InChI:

InChI=1/C18H20F3N3O2/c1-23(2)10-8-22-16(25)15-7-4-9-24(17(15)26)12-13-5-3-6-14(11-13)18(19,20)21/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3074 kcal/mol

Physical Properties
Molecular Weight: 368.379 g/mol	logS: -3.46446	SlogP: 1.3263	Reactive groups: 0

Topological Properties
Globularity: 0.100359	Sterimol/B1: 3.25675	Sterimol/B2: 4.10772	Sterimol/B3: 5.22348
Sterimol/B4: 7.3246	Sterimol/L: 16.92

Surface and Volume Properties
Accessible surface: 626.575	Positive charged surface: 387.764	Negative charged surface: 238.811	Volume: 335.75
Hydrophobic surface: 400.378	Hydrophilic surface: 226.197

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:

MMs03223972
PUBCHEM-ZINC05207911