MMsINC Database Search


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

MMsINC code: MMs02869209

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1ccncc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H18ClN3O3/c1-2-28-19-6-4-3-5-17(19)24-21(27)15-7-8-16(22)18(13-15)25-20(26)14-9-11-23-12-10-14/h3-13H,2H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.835 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -5.1786	SlogP: 4.6383	Reactive groups: 0

Topological Properties
Globularity: 0.016616	Sterimol/B1: 2.31081	Sterimol/B2: 3.67214	Sterimol/B3: 3.79782
Sterimol/B4: 8.17642	Sterimol/L: 19.0638

Surface and Volume Properties
Accessible surface: 667.33	Positive charged surface: 391.979	Negative charged surface: 275.352	Volume: 360.625
Hydrophobic surface: 560.245	Hydrophilic surface: 107.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.