MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03066485

Type: Ionized
Formula: C₂₂H₂₇F₂N₂O₂+

SMILES:

Fc1cc(F)cc2c1[nH]c(-c1cc(OCC)c(OCC)cc1)c2CCCC[NH3+]

InChI:

InChI=1/C22H26F2N2O2/c1-3-27-19-9-8-14(11-20(19)28-4-2)21-16(7-5-6-10-25)17-12-15(23)13-18(24)22(17)26-21/h8-9,11-13,26H,3-7,10,25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2352 kcal/mol

Physical Properties
Molecular Weight: 389.466 g/mol	logS: -5.52064	SlogP: 4.47507	Reactive groups: 0

Topological Properties
Globularity: 0.226024	Sterimol/B1: 2.67234	Sterimol/B2: 6.59195	Sterimol/B3: 7.04608
Sterimol/B4: 7.48148	Sterimol/L: 17.0655

Surface and Volume Properties
Accessible surface: 711.787	Positive charged surface: 510.193	Negative charged surface: 197.334	Volume: 383.5
Hydrophobic surface: 557.471	Hydrophilic surface: 154.316

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:

MMs03066484
PUBCHEM-ZINC03740732