MMsINC Database Search


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

MMsINC code: MMs01369925

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H18ClNO2/c1-3-17-13(2)19(16-6-4-5-7-18(16)22-17)20(23)24-12-14-8-10-15(21)11-9-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2291 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.53297	SlogP: 5.38239	Reactive groups: 0

Topological Properties
Globularity: 0.118173	Sterimol/B1: 2.41645	Sterimol/B2: 3.08393	Sterimol/B3: 5.85942
Sterimol/B4: 9.08527	Sterimol/L: 15.5187

Surface and Volume Properties
Accessible surface: 604.516	Positive charged surface: 303.121	Negative charged surface: 295.195	Volume: 327.125
Hydrophobic surface: 533.713	Hydrophilic surface: 70.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.