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MMsINC code: MMs02518934

Type: Ionized
Formula: C₂₁H₂₅F₂N₂O+

SMILES:

Fc1ccc(cc1)C(OCC[NH+]1C2CC(N(C2)C)C1)c1ccc(F)cc1

InChI:

InChI=1/C21H24F2N2O/c1-24-13-20-12-19(24)14-25(20)10-11-26-21(15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-9,19-21H,10-14H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.128 kcal/mol

Physical Properties
Molecular Weight: 359.44 g/mol	logS: -4.12978	SlogP: 2.1375	Reactive groups: 0

Topological Properties
Globularity: 0.18371	Sterimol/B1: 2.23402	Sterimol/B2: 4.73933	Sterimol/B3: 6.18819
Sterimol/B4: 7.27492	Sterimol/L: 14.1873

Surface and Volume Properties
Accessible surface: 613.005	Positive charged surface: 418.097	Negative charged surface: 194.908	Volume: 355
Hydrophobic surface: 592.819	Hydrophilic surface: 20.186

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

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:

MMs02518933
NCID-ZINC06040620