MMsINC Database Search


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

MMsINC code: MMs01228155

Type: Neutral
Formula: C₁₉H₂₄FN₂O₃+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C19H23FN2O3/c1-24-17-11-14(12-18(25-2)19(17)23)13-21-7-9-22(10-8-21)16-6-4-3-5-15(16)20/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.941 kcal/mol

Physical Properties
Molecular Weight: 347.41 g/mol	logS: -3.13632	SlogP: 1.72	Reactive groups: 0

Topological Properties
Globularity: 0.0956176	Sterimol/B1: 2.36791	Sterimol/B2: 3.3626	Sterimol/B3: 4.3908
Sterimol/B4: 9.18481	Sterimol/L: 16.921

Surface and Volume Properties
Accessible surface: 612.54	Positive charged surface: 477.449	Negative charged surface: 135.091	Volume: 338.75
Hydrophobic surface: 528.506	Hydrophilic surface: 84.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01228156
ENAMINE-ZINC00292168