MMsINC Database Search


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

MMsINC code: MMs02775244

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)COc1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H21ClN2O3/c24-19-11-5-6-12-20(19)26-22(27)16-29-21-13-7-4-10-18(21)23(28)25-15-14-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.515 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.14148	SlogP: 4.32997	Reactive groups: 0

Topological Properties
Globularity: 0.0317536	Sterimol/B1: 2.97879	Sterimol/B2: 3.616	Sterimol/B3: 3.63086
Sterimol/B4: 10.7934	Sterimol/L: 18.6932

Surface and Volume Properties
Accessible surface: 721.643	Positive charged surface: 395.766	Negative charged surface: 325.877	Volume: 385.625
Hydrophobic surface: 646.116	Hydrophilic surface: 75.527

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.