MMsINC Database Search


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

MMsINC code: MMs01142636

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1ccccc1

InChI:

InChI=1/C22H22FN3O2/c1-15-13-25(14-16(2)28-15)22(27)21-12-20(17-8-10-18(23)11-9-17)24-26(21)19-6-4-3-5-7-19/h3-12,15-16H,13-14H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.769 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -5.36791	SlogP: 3.9278	Reactive groups: 0

Topological Properties
Globularity: 0.105688	Sterimol/B1: 3.34553	Sterimol/B2: 3.34927	Sterimol/B3: 4.46813
Sterimol/B4: 9.74715	Sterimol/L: 16.236

Surface and Volume Properties
Accessible surface: 643.057	Positive charged surface: 377.988	Negative charged surface: 265.069	Volume: 359
Hydrophobic surface: 557.173	Hydrophilic surface: 85.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.