MMsINC Database Search


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

MMsINC code: MMs01955526

Type: Neutral
Formula: C₂₃H₂₅ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C23H24ClN3O/c1-15-11-16(2)23(17(3)12-15)25-21(28)14-26-13-20(27-10-4-5-22(26)27)18-6-8-19(24)9-7-18/h6-9,11-13H,4-5,10,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.93 kcal/mol

Physical Properties
Molecular Weight: 394.926 g/mol	logS: -5.89095	SlogP: 5.13893	Reactive groups: 0

Topological Properties
Globularity: 0.0914783	Sterimol/B1: 2.25903	Sterimol/B2: 3.77296	Sterimol/B3: 6.16634
Sterimol/B4: 7.16537	Sterimol/L: 19.0187

Surface and Volume Properties
Accessible surface: 678.269	Positive charged surface: 417.208	Negative charged surface: 261.061	Volume: 388.75
Hydrophobic surface: 621.955	Hydrophilic surface: 56.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.