MMsINC Database Search


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

MMsINC code: MMs03385978

Type: Neutral
Formula: C₂₅H₂₆ClN₂O+

SMILES:

Clc1ccccc1C[n+]1c2c([nH]c1COc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C25H25ClN2O/c1-25(2,3)19-12-14-20(15-13-19)29-17-24-27-22-10-6-7-11-23(22)28(24)16-18-8-4-5-9-21(18)26/h4-15H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.523 kcal/mol

Physical Properties
Molecular Weight: 405.949 g/mol	logS: -7.84607	SlogP: 6.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0492868	Sterimol/B1: 2.72335	Sterimol/B2: 4.32381	Sterimol/B3: 4.51513
Sterimol/B4: 7.49395	Sterimol/L: 18.0305

Surface and Volume Properties
Accessible surface: 674.778	Positive charged surface: 397.956	Negative charged surface: 276.822	Volume: 402.875
Hydrophobic surface: 563.677	Hydrophilic surface: 111.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.