MMsINC Database Search


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

MMsINC code: MMs00785768

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H19F3N4O2/c1-2-27-17(26)25-10-8-24(9-11-25)16-22-14(13-6-4-3-5-7-13)12-15(23-16)18(19,20)21/h3-7,12H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7567 kcal/mol

Physical Properties
Molecular Weight: 380.37 g/mol	logS: -5.04099	SlogP: 3.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0496953	Sterimol/B1: 2.49903	Sterimol/B2: 3.65066	Sterimol/B3: 5.27384
Sterimol/B4: 8.27705	Sterimol/L: 17.9719

Surface and Volume Properties
Accessible surface: 626.71	Positive charged surface: 373.706	Negative charged surface: 248.611	Volume: 333.25
Hydrophobic surface: 431.529	Hydrophilic surface: 195.181

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.