MMsINC Database Search


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

MMsINC code: MMs01557999

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)C(N3CCOCC3)C2c2ccccc2)cc1

InChI:

InChI=1/C19H19ClN2O2/c20-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(23)21-16)22-8-10-24-11-9-22/h1-7,12,17-18H,8-11H2,(H,21,23)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.693 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.33696	SlogP: 3.1248	Reactive groups: 0

Topological Properties
Globularity: 0.269673	Sterimol/B1: 2.37851	Sterimol/B2: 3.21367	Sterimol/B3: 6.03474
Sterimol/B4: 7.71324	Sterimol/L: 13.6

Surface and Volume Properties
Accessible surface: 532.906	Positive charged surface: 321.272	Negative charged surface: 211.634	Volume: 312.75
Hydrophobic surface: 471.334	Hydrophilic surface: 61.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01558000
ENAMINE-ZINC04859747