MMsINC Database Search


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

MMsINC code: MMs00450925

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1ccc(N2CCN(CC2)\C=C\2/CCN3C/2=Nc2c(cccc2)C3=O)cc1

InChI:

InChI=1/C22H21FN4O/c23-17-5-7-18(8-6-17)26-13-11-25(12-14-26)15-16-9-10-27-21(16)24-20-4-2-1-3-19(20)22(27)28/h1-8,15H,9-14H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.645 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -4.46184	SlogP: 3.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0590918	Sterimol/B1: 3.59037	Sterimol/B2: 3.75309	Sterimol/B3: 4.90699
Sterimol/B4: 6.0529	Sterimol/L: 19.9363

Surface and Volume Properties
Accessible surface: 624.977	Positive charged surface: 401.037	Negative charged surface: 223.94	Volume: 354.25
Hydrophobic surface: 548.495	Hydrophilic surface: 76.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.