MMsINC Database Search


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

MMsINC code: MMs01725169

Type: Neutral
Formula: C₁₆H₂₂ClN₃O₄

SMILES:

Clc1ccc(OC(C(=O)NC(=O)NCN2CCOCC2)(C)C)cc1

InChI:

InChI=1/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7861 kcal/mol

Physical Properties
Molecular Weight: 355.822 g/mol	logS: -3.11994	SlogP: 1.6129	Reactive groups: 0

Topological Properties
Globularity: 0.0755622	Sterimol/B1: 2.49639	Sterimol/B2: 3.30729	Sterimol/B3: 4.89824
Sterimol/B4: 7.74851	Sterimol/L: 16.5552

Surface and Volume Properties
Accessible surface: 608.683	Positive charged surface: 398.381	Negative charged surface: 210.302	Volume: 323.25
Hydrophobic surface: 478.227	Hydrophilic surface: 130.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.