MMsINC Database Search


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

MMsINC code: MMs03154019

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(CNc2ncc(n2CCOC)-c2ccc(Cl)cc2)c(O)cc1

InChI:

InChI=1/C19H19Cl2N3O2/c1-26-9-8-24-17(13-2-4-15(20)5-3-13)12-23-19(24)22-11-14-10-16(21)6-7-18(14)25/h2-7,10,12,25H,8-9,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4456 kcal/mol

Physical Properties
Molecular Weight: 392.286 g/mol	logS: -5.69366	SlogP: 5.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0626543	Sterimol/B1: 2.37185	Sterimol/B2: 3.91099	Sterimol/B3: 4.90941
Sterimol/B4: 8.94214	Sterimol/L: 18.6094

Surface and Volume Properties
Accessible surface: 653.446	Positive charged surface: 367.68	Negative charged surface: 285.766	Volume: 356.875
Hydrophobic surface: 570.58	Hydrophilic surface: 82.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.