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MMsINC code: MMs03570835

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1-n1nc(CC(C)C)c(C(O)=O)c1C(C)C

InChI:

InChI=1/C17H20Cl2N2O2/c1-9(2)7-13-15(17(22)23)16(10(3)4)21(20-13)14-8-11(18)5-6-12(14)19/h5-6,8-10H,7H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.461 kcal/mol

Physical Properties
Molecular Weight: 355.265 g/mol	logS: -5.2393	SlogP: 5.19917	Reactive groups: 0

Topological Properties
Globularity: 0.090838	Sterimol/B1: 2.64502	Sterimol/B2: 3.82449	Sterimol/B3: 4.36641
Sterimol/B4: 6.96077	Sterimol/L: 14.914

Surface and Volume Properties
Accessible surface: 557.434	Positive charged surface: 288.329	Negative charged surface: 269.105	Volume: 317.5
Hydrophobic surface: 402.112	Hydrophilic surface: 155.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03570836
PUBCHEM-ZINC06159736