MMsINC Database Search


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MMsINC code: MMs02735015

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)N(Cc2ccccc2)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C23H21F3N2O2/c1-2-30-21-14-12-20(13-15-21)28(16-17-6-4-3-5-7-17)22(29)27-19-10-8-18(9-11-19)23(24,25)26/h3-15H,2,16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.425 kcal/mol

Physical Properties
Molecular Weight: 414.427 g/mol	logS: -6.3481	SlogP: 6.9207	Reactive groups: 0

Topological Properties
Globularity: 0.098038	Sterimol/B1: 3.01127	Sterimol/B2: 3.30938	Sterimol/B3: 5.09688
Sterimol/B4: 9.49025	Sterimol/L: 18.2187

Surface and Volume Properties
Accessible surface: 684.368	Positive charged surface: 355.587	Negative charged surface: 328.781	Volume: 377
Hydrophobic surface: 521.003	Hydrophilic surface: 163.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.