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MMsINC code: MMs00674820

Type: Neutral
Formula: C₁₉H₁₉Cl₃N₂O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C19H19Cl3N2O2/c20-15-10-17(22)18(11-16(15)21)26-12-19(25)23-13-4-6-14(7-5-13)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.557 kcal/mol

Physical Properties
Molecular Weight: 413.732 g/mol	logS: -6.31612	SlogP: 5.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0209975	Sterimol/B1: 3.10072	Sterimol/B2: 3.70267	Sterimol/B3: 4.33021
Sterimol/B4: 4.8549	Sterimol/L: 21.7555

Surface and Volume Properties
Accessible surface: 660.956	Positive charged surface: 340.266	Negative charged surface: 320.69	Volume: 358
Hydrophobic surface: 600.975	Hydrophilic surface: 59.981

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.