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MMsINC code: MMs00931792

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)CC)ccc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-23(14-8-6-7-13(21)11-14)18(24)12-16-15-9-4-5-10-17(15)22(2)19(16)20(25)26/h4-11H,3,12H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8929 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.67808	SlogP: 4.48467	Reactive groups: 0

Topological Properties
Globularity: 0.187215	Sterimol/B1: 2.54253	Sterimol/B2: 4.4143	Sterimol/B3: 6.90376
Sterimol/B4: 7.11094	Sterimol/L: 14.817

Surface and Volume Properties
Accessible surface: 607.886	Positive charged surface: 340.631	Negative charged surface: 263.668	Volume: 343.25
Hydrophobic surface: 497.655	Hydrophilic surface: 110.231

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00931793
CHEMDIV-ZINC04192561