MMsINC Database Search


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

MMsINC code: MMs01168960

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)NC(C)c2ccccc2)c(cc1C)C

InChI:

InChI=1/C22H22F2N2O/c1-14-11-15(2)26(13-17-9-10-19(23)20(24)12-17)21(14)22(27)25-16(3)18-7-5-4-6-8-18/h4-12,16H,13H2,1-3H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.408 kcal/mol

Physical Properties
Molecular Weight: 368.427 g/mol	logS: -4.94799	SlogP: 5.28434	Reactive groups: 0

Topological Properties
Globularity: 0.141566	Sterimol/B1: 2.12453	Sterimol/B2: 2.52527	Sterimol/B3: 6.62221
Sterimol/B4: 7.94462	Sterimol/L: 16.634

Surface and Volume Properties
Accessible surface: 624.546	Positive charged surface: 329.649	Negative charged surface: 294.896	Volume: 357.625
Hydrophobic surface: 571.387	Hydrophilic surface: 53.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.