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MMsINC code: MMs00263139

Type: Neutral
Formula: C₂₀H₁₇Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C(Nc1cc2c(cc1)cccc2)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H17Cl3N2O/c1-13-5-4-8-16(11-13)18(26)25-19(20(21,22)23)24-17-10-9-14-6-2-3-7-15(14)12-17/h2-12,19,24H,1H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.196 kcal/mol

Physical Properties
Molecular Weight: 407.728 g/mol	logS: -7.7621	SlogP: 6.10632	Reactive groups: 0

Topological Properties
Globularity: 0.0939471	Sterimol/B1: 2.15934	Sterimol/B2: 3.93805	Sterimol/B3: 4.14901
Sterimol/B4: 9.52265	Sterimol/L: 16.1855

Surface and Volume Properties
Accessible surface: 641.78	Positive charged surface: 257.127	Negative charged surface: 373.514	Volume: 359.125
Hydrophobic surface: 456.409	Hydrophilic surface: 185.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.