MMsINC Database Search


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

MMsINC code: MMs01358655

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19ClN2O3/c21-16-8-5-14(6-9-16)11-23-19(24)13-26-20(25)10-7-15-12-22-18-4-2-1-3-17(15)18/h1-6,8-9,12,22H,7,10-11,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5749 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.67466	SlogP: 3.87987	Reactive groups: 1

Topological Properties
Globularity: 0.0239752	Sterimol/B1: 2.54565	Sterimol/B2: 3.33347	Sterimol/B3: 3.68086
Sterimol/B4: 6.95078	Sterimol/L: 22.473

Surface and Volume Properties
Accessible surface: 673.319	Positive charged surface: 370.545	Negative charged surface: 298.055	Volume: 347.375
Hydrophobic surface: 528.684	Hydrophilic surface: 144.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.