MMsINC Database Search


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

MMsINC code: MMs00917345

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CCC(CC1)C

InChI:

InChI=1/C18H20F3N3O/c1-12-7-9-24(10-8-12)17-22-15(11-16(23-17)18(19,20)21)13-3-5-14(25-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.95 kcal/mol

Physical Properties
Molecular Weight: 351.372 g/mol	logS: -5.74129	SlogP: 4.7188	Reactive groups: 0

Topological Properties
Globularity: 0.023914	Sterimol/B1: 2.91932	Sterimol/B2: 3.07317	Sterimol/B3: 3.17975
Sterimol/B4: 8.11449	Sterimol/L: 18.0883

Surface and Volume Properties
Accessible surface: 592.744	Positive charged surface: 364.022	Negative charged surface: 222.782	Volume: 318.375
Hydrophobic surface: 423.195	Hydrophilic surface: 169.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.