MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00967544

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2ccccc2CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2834 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.13255	SlogP: 4.28734	Reactive groups: 0

Topological Properties
Globularity: 0.135073	Sterimol/B1: 3.59993	Sterimol/B2: 4.33197	Sterimol/B3: 4.48917
Sterimol/B4: 7.76664	Sterimol/L: 14.4907

Surface and Volume Properties
Accessible surface: 597.293	Positive charged surface: 328.689	Negative charged surface: 265.478	Volume: 341.625
Hydrophobic surface: 455.072	Hydrophilic surface: 142.221

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00967545
CHEMDIV-ZINC04920459