MMsINC Database Search


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MMsINC code: MMs01373066

Type: Neutral
Formula: C₂₀H₂₀ClF₃N₂O₂

SMILES:

Clc1cc(ccc1NC(C(C)C)C(=O)Nc1ccccc1C(=O)C)C(F)(F)F

InChI:

InChI=1/C20H20ClF3N2O2/c1-11(2)18(19(28)26-16-7-5-4-6-14(16)12(3)27)25-17-9-8-13(10-15(17)21)20(22,23)24/h4-11,18,25H,1-3H3,(H,26,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.029 kcal/mol

Physical Properties
Molecular Weight: 412.839 g/mol	logS: -6.01163	SlogP: 5.9481	Reactive groups: 0

Topological Properties
Globularity: 0.109869	Sterimol/B1: 2.33914	Sterimol/B2: 2.94354	Sterimol/B3: 6.12362
Sterimol/B4: 7.51261	Sterimol/L: 17.1879

Surface and Volume Properties
Accessible surface: 629.613	Positive charged surface: 278.196	Negative charged surface: 351.417	Volume: 354.875
Hydrophobic surface: 433.817	Hydrophilic surface: 195.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.