MMsINC Database Search


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

MMsINC code: MMs00953141

Type: Ionized
Formula: C₂₀H₂₅FNO₂+

SMILES:

Fc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C20H24FNO2/c1-20(23,17-7-9-18(21)10-8-17)19(16-5-3-2-4-6-16)15-22-11-13-24-14-12-22/h2-10,19,23H,11-15H2,1H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7542 kcal/mol

Physical Properties
Molecular Weight: 330.423 g/mol	logS: -3.647	SlogP: 2.0436	Reactive groups: 0

Topological Properties
Globularity: 0.208627	Sterimol/B1: 2.02155	Sterimol/B2: 4.01366	Sterimol/B3: 4.43581
Sterimol/B4: 9.10154	Sterimol/L: 15.1342

Surface and Volume Properties
Accessible surface: 569.199	Positive charged surface: 390.873	Negative charged surface: 178.326	Volume: 335.5
Hydrophobic surface: 506.672	Hydrophilic surface: 62.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00953140
CHEMDIV-ZINC04772726