MMsINC Database Search


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

MMsINC code: MMs02111692

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)CC(O)c2ccccc2)ccc1

InChI:

InChI=1/C19H21F3N2O/c20-19(21,22)16-7-4-8-17(13-16)24-11-9-23(10-12-24)14-18(25)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.171 kcal/mol

Physical Properties
Molecular Weight: 350.384 g/mol	logS: -3.98093	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.034902	Sterimol/B1: 3.31945	Sterimol/B2: 3.79944	Sterimol/B3: 3.92407
Sterimol/B4: 4.61814	Sterimol/L: 18.774

Surface and Volume Properties
Accessible surface: 592.866	Positive charged surface: 323.46	Negative charged surface: 269.406	Volume: 321.625
Hydrophobic surface: 439.223	Hydrophilic surface: 153.643

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

Ions/Tautomers related molecules

MMs02111693
KEYORGANICS-ZINC03050949