MMsINC Database Search


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MMsINC code: MMs03321128

Type: Neutral
Formula: C₂₁H₁₆ClF₃N₂O

SMILES:

Clc1cc(cnc1NC(=O)CC(c1ccccc1)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C21H16ClF3N2O/c22-18-11-16(21(23,24)25)13-26-20(18)27-19(28)12-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0011 kcal/mol

Physical Properties
Molecular Weight: 404.819 g/mol	logS: -5.78468	SlogP: 6.226	Reactive groups: 0

Topological Properties
Globularity: 0.101043	Sterimol/B1: 3.53426	Sterimol/B2: 3.86534	Sterimol/B3: 4.53463
Sterimol/B4: 7.83087	Sterimol/L: 17.562

Surface and Volume Properties
Accessible surface: 634.605	Positive charged surface: 296.066	Negative charged surface: 338.539	Volume: 349.875
Hydrophobic surface: 493.797	Hydrophilic surface: 140.808

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.