MMsINC Database Search


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

MMsINC code: MMs00250653

Type: Neutral
Formula: C₂₂H₁₉FN₆O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H19FN6O/c23-17-8-6-16(7-9-17)22(30)28-12-10-27(11-13-28)20-19-14-26-29(21(19)25-15-24-20)18-4-2-1-3-5-18/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.858 kcal/mol

Physical Properties
Molecular Weight: 402.433 g/mol	logS: -5.5698	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0396761	Sterimol/B1: 3.67434	Sterimol/B2: 4.00193	Sterimol/B3: 4.55394
Sterimol/B4: 4.5898	Sterimol/L: 20.8698

Surface and Volume Properties
Accessible surface: 646.612	Positive charged surface: 406.522	Negative charged surface: 235.681	Volume: 366.875
Hydrophobic surface: 542.13	Hydrophilic surface: 104.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.