MMsINC Database Search


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

MMsINC code: MMs03101644

Type: Ionized
Formula: C₂₂H₂₆F₂NO₂+

SMILES:

Fc1ccc(cc1)C(O)C1CC[NH+](CC1)CCCC(=O)c1ccc(F)cc1

InChI:

InChI=1/C22H25F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18,22,27H,1-2,11-15H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6534 kcal/mol

Physical Properties
Molecular Weight: 374.451 g/mol	logS: -4.43101	SlogP: 3.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0401885	Sterimol/B1: 2.81175	Sterimol/B2: 3.30458	Sterimol/B3: 4.85513
Sterimol/B4: 5.50045	Sterimol/L: 21.7264

Surface and Volume Properties
Accessible surface: 657.755	Positive charged surface: 409.326	Negative charged surface: 248.429	Volume: 367
Hydrophobic surface: 574.351	Hydrophilic surface: 83.404

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

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:

MMs03101643
PUBCHEM-ZINC04212951