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MMsINC code: MMs03066801

Type: Ionized
Formula: C₂₂H₂₁F₃N₃O+

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C22H20F3N3O/c23-22(24,25)29-15-9-10-19-18(13-15)16(7-1-2-11-26)21(28-19)17-8-3-5-14-6-4-12-27-20(14)17/h3-6,8-10,12-13,28H,1-2,7,11,26H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1538 kcal/mol

Physical Properties
Molecular Weight: 400.424 g/mol	logS: -5.95337	SlogP: 5.26617	Reactive groups: 0

Topological Properties
Globularity: 0.169763	Sterimol/B1: 2.49801	Sterimol/B2: 2.70683	Sterimol/B3: 7.39775
Sterimol/B4: 9.1663	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 664.892	Positive charged surface: 404.815	Negative charged surface: 250.601	Volume: 365.75
Hydrophobic surface: 439.827	Hydrophilic surface: 225.065

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03066800
PUBCHEM-ZINC03741242