MMsINC Database Search


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

MMsINC code: MMs00947476

Type: Neutral
Formula: C₂₄H₃₀F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)N(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C24H30F3N3O/c1-31-21-15-9-8-14-19(21)20-16-22(24(25,26)27)29-23(28-20)30(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h8-9,14-18H,2-7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8585 kcal/mol

Physical Properties
Molecular Weight: 433.518 g/mol	logS: -7.4142	SlogP: 6.9543	Reactive groups: 0

Topological Properties
Globularity: 0.150043	Sterimol/B1: 2.18871	Sterimol/B2: 4.77442	Sterimol/B3: 6.271
Sterimol/B4: 7.55943	Sterimol/L: 16.0343

Surface and Volume Properties
Accessible surface: 641.102	Positive charged surface: 416.479	Negative charged surface: 222.568	Volume: 408.25
Hydrophobic surface: 540.645	Hydrophilic surface: 100.457

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.