MMsINC Database Search


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

MMsINC code: MMs00204676

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C18H18Cl2N2O3/c19-13-1-4-15(5-2-13)25-12-18(23)21-14-3-6-17(16(20)11-14)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)=162.434 kcal/mol

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

Topological Properties
Globularity: 0.0274162	Sterimol/B1: 2.45316	Sterimol/B2: 3.48107	Sterimol/B3: 3.50689
Sterimol/B4: 6.53265	Sterimol/L: 20.5688

Surface and Volume Properties
Accessible surface: 629.577	Positive charged surface: 360.224	Negative charged surface: 269.353	Volume: 336.125
Hydrophobic surface: 551.144	Hydrophilic surface: 78.433

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.