MMsINC Database Search


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

MMsINC code: MMs00937117

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cc2ncc(C(OCC)=O)c(Nc3cc(Cl)ccc3)c2cc1OC

InChI:

InChI=1/C19H16Cl2N2O3/c1-3-26-19(24)14-10-22-16-9-15(21)17(25-2)8-13(16)18(14)23-12-6-4-5-11(20)7-12/h4-10H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.961 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.82164	SlogP: 5.4705	Reactive groups: 0

Topological Properties
Globularity: 0.116623	Sterimol/B1: 3.29019	Sterimol/B2: 5.02965	Sterimol/B3: 5.80659
Sterimol/B4: 7.48697	Sterimol/L: 15.9038

Surface and Volume Properties
Accessible surface: 627.262	Positive charged surface: 362.505	Negative charged surface: 261.933	Volume: 344
Hydrophobic surface: 538.972	Hydrophilic surface: 88.29

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.