MMsINC Database Search


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

MMsINC code: MMs02156048

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1ccccc1C(=O)NCCc1ncccc1

InChI:

InChI=1/C21H17Cl2N3O2/c22-17-9-8-14(13-18(17)23)20(27)26-19-7-2-1-6-16(19)21(28)25-12-10-15-5-3-4-11-24-15/h1-9,11,13H,10,12H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7485 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -5.69373	SlogP: 4.61317	Reactive groups: 0

Topological Properties
Globularity: 0.0268388	Sterimol/B1: 2.50472	Sterimol/B2: 3.09145	Sterimol/B3: 3.63204
Sterimol/B4: 12.0947	Sterimol/L: 17.425

Surface and Volume Properties
Accessible surface: 682.938	Positive charged surface: 347.476	Negative charged surface: 335.462	Volume: 368.625
Hydrophobic surface: 613.662	Hydrophilic surface: 69.276

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.