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MMsINC code: MMs03510066

Type: Ionized
Formula: C₂₂H₂₂F₂N₃O+

SMILES:

Fc1cc(F)cc2c1[nH]c(-c1c3c(nccc3)ccc1OC)c2CCCC[NH3+]

InChI:

InChI=1/C22H21F2N3O/c1-28-19-8-7-18-15(6-4-10-26-18)20(19)22-14(5-2-3-9-25)16-11-13(23)12-17(24)21(16)27-22/h4,6-8,10-12,27H,2-3,5,9,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9785 kcal/mol

Physical Properties
Molecular Weight: 382.434 g/mol	logS: -5.40438	SlogP: 4.23447	Reactive groups: 0

Topological Properties
Globularity: 0.393597	Sterimol/B1: 2.11283	Sterimol/B2: 4.07696	Sterimol/B3: 8.76839
Sterimol/B4: 9.29563	Sterimol/L: 13.7099

Surface and Volume Properties
Accessible surface: 647.792	Positive charged surface: 453.644	Negative charged surface: 188.054	Volume: 363.5
Hydrophobic surface: 524.688	Hydrophilic surface: 123.104

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:

MMs03510065
PUBCHEM-ZINC06043614