MMsINC Database Search


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MMsINC code: MMs02735115

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N(Cc2occc2)C\C(=C\c2ccccc2)\C)ccc1

InChI:

InChI=1/C23H21F3N2O2/c1-17(13-18-7-3-2-4-8-18)15-28(16-21-11-6-12-30-21)22(29)27-20-10-5-9-19(14-20)23(24,25)26/h2-14H,15-16H2,1H3,(H,27,29)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3575 kcal/mol

Physical Properties
Molecular Weight: 414.427 g/mol	logS: -6.18889	SlogP: 7.0139	Reactive groups: 0

Topological Properties
Globularity: 0.126246	Sterimol/B1: 2.4759	Sterimol/B2: 3.19601	Sterimol/B3: 5.49519
Sterimol/B4: 9.72653	Sterimol/L: 16.9727

Surface and Volume Properties
Accessible surface: 663.561	Positive charged surface: 321.622	Negative charged surface: 341.939	Volume: 379.5
Hydrophobic surface: 535.831	Hydrophilic surface: 127.73

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.