MMsINC Database Search


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

MMsINC code: MMs01460746

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1OCC(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C18H18Cl2N2O3/c19-13-1-6-16(20)17(11-13)25-12-18(23)21-14-2-4-15(5-3-14)22-7-9-24-10-8-22/h1-6,11H,7-10,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.564 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.11916	SlogP: 3.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0217382	Sterimol/B1: 3.07378	Sterimol/B2: 3.74187	Sterimol/B3: 4.29622
Sterimol/B4: 4.88544	Sterimol/L: 19.7375

Surface and Volume Properties
Accessible surface: 627.97	Positive charged surface: 354.985	Negative charged surface: 272.985	Volume: 335.875
Hydrophobic surface: 555.009	Hydrophilic surface: 72.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.