MMsINC Database Search


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

MMsINC code: MMs01216654

Type: Neutral
Formula: C₁₆H₂₅FN₃O₃+

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCOC)\NCCC[NH+](C)C

InChI:

InChI=1/C16H24FN3O3/c1-20(2)10-6-9-18-16(23-12-11-22-3)19-15(21)13-7-4-5-8-14(13)17/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1117 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -2.6028	SlogP: 0.1091	Reactive groups: 0

Topological Properties
Globularity: 0.0279625	Sterimol/B1: 2.34912	Sterimol/B2: 3.87287	Sterimol/B3: 5.00685
Sterimol/B4: 8.89042	Sterimol/L: 17.5936

Surface and Volume Properties
Accessible surface: 643.824	Positive charged surface: 517.195	Negative charged surface: 126.629	Volume: 324.625
Hydrophobic surface: 526.548	Hydrophilic surface: 117.276

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

MMs01216655
COMGENEX-ZINC06838693