MMsINC Database Search


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

MMsINC code: MMs01021839

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1cc([nH]c1C)-c1ccc(F)cc1

InChI:

InChI=1/C22H21F2N3O/c1-15-18(14-20(25-15)16-6-8-17(23)9-7-16)22(28)27-12-10-26(11-13-27)21-5-3-2-4-19(21)24/h2-9,14,25H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.345 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -5.03736	SlogP: 4.23072	Reactive groups: 0

Topological Properties
Globularity: 0.103217	Sterimol/B1: 2.29714	Sterimol/B2: 3.52742	Sterimol/B3: 5.39947
Sterimol/B4: 8.67698	Sterimol/L: 17.416

Surface and Volume Properties
Accessible surface: 634.016	Positive charged surface: 367.61	Negative charged surface: 266.407	Volume: 359
Hydrophobic surface: 571.222	Hydrophilic surface: 62.794

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