MMsINC Database Search


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MMsINC code: MMs02105983

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)Nc2cc(ccc2)C)C1=O

InChI:

InChI=1/C21H17F3N2O2/c1-14-5-2-8-17(11-14)25-19(27)18-9-4-10-26(20(18)28)13-15-6-3-7-16(12-15)21(22,23)24/h2-12H,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7678 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -5.88874	SlogP: 5.01272	Reactive groups: 0

Topological Properties
Globularity: 0.0677621	Sterimol/B1: 2.81224	Sterimol/B2: 3.09744	Sterimol/B3: 4.45071
Sterimol/B4: 7.98776	Sterimol/L: 17.6576

Surface and Volume Properties
Accessible surface: 625.061	Positive charged surface: 305.999	Negative charged surface: 319.062	Volume: 340.625
Hydrophobic surface: 462.239	Hydrophilic surface: 162.822

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.