MMsINC Database Search


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

MMsINC code: MMs01853314

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)N2CCc3c2cccc3)C1

InChI:

InChI=1/C22H18ClN3O/c23-17-6-3-5-15(10-17)16-11-19-18(21(27)12-16)13-24-22(25-19)26-9-8-14-4-1-2-7-20(14)26/h1-7,10,13,16H,8-9,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5001 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.78646	SlogP: 4.73684	Reactive groups: 0

Topological Properties
Globularity: 0.0488585	Sterimol/B1: 2.49324	Sterimol/B2: 3.81526	Sterimol/B3: 4.80657
Sterimol/B4: 9.04259	Sterimol/L: 16.3207

Surface and Volume Properties
Accessible surface: 622.921	Positive charged surface: 360.026	Negative charged surface: 262.895	Volume: 348.5
Hydrophobic surface: 553.717	Hydrophilic surface: 69.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.