MMsINC Database Search


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

MMsINC code: MMs00417237

Type: Tautomer
Formula: C₂₂H₂₆F₃N₅

SMILES:

FC(F)(F)c1ccc(cc1)C(N(Cc1ccccc1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.929 kcal/mol

Physical Properties
Molecular Weight: 417.479 g/mol	logS: -4.83393	SlogP: 6.0433	Reactive groups: 0

Topological Properties
Globularity: 0.218717	Sterimol/B1: 2.41616	Sterimol/B2: 4.30862	Sterimol/B3: 6.61123
Sterimol/B4: 9.03317	Sterimol/L: 14.8652

Surface and Volume Properties
Accessible surface: 633.253	Positive charged surface: 306.696	Negative charged surface: 294.916	Volume: 388.5
Hydrophobic surface: 447.72	Hydrophilic surface: 185.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00417236
ASINEX-ZINC04968315