MMsINC Database Search


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

MMsINC code: MMs02798279

Type: Neutral
Formula: C₂₁H₂₁FN₆

SMILES:

Fc1ccc(cc1)CNc1nc(nc2n(nnc12)Cc1ccccc1)CCC

InChI:

InChI=1/C21H21FN6/c1-2-6-18-24-20(23-13-15-9-11-17(22)12-10-15)19-21(25-18)28(27-26-19)14-16-7-4-3-5-8-16/h3-5,7-12H,2,6,13-14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4643 kcal/mol

Physical Properties
Molecular Weight: 376.439 g/mol	logS: -5.36581	SlogP: 4.50607	Reactive groups: 0

Topological Properties
Globularity: 0.0982547	Sterimol/B1: 2.0254	Sterimol/B2: 3.71777	Sterimol/B3: 4.39266
Sterimol/B4: 10.4462	Sterimol/L: 17.5914

Surface and Volume Properties
Accessible surface: 669.964	Positive charged surface: 403.461	Negative charged surface: 266.502	Volume: 363
Hydrophobic surface: 547.263	Hydrophilic surface: 122.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.