MMsINC Database Search


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

MMsINC code: MMs01224663

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C22H24N2O2/c1-26-22-9-5-4-8-20(22)24-14-12-23(13-15-24)16-19-18-7-3-2-6-17(18)10-11-21(19)25/h2-11,25H,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.926 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.69323	SlogP: 4.1426	Reactive groups: 0

Topological Properties
Globularity: 0.122274	Sterimol/B1: 2.98899	Sterimol/B2: 3.10286	Sterimol/B3: 5.10953
Sterimol/B4: 7.22137	Sterimol/L: 15.5281

Surface and Volume Properties
Accessible surface: 612.462	Positive charged surface: 424.605	Negative charged surface: 180.829	Volume: 348.375
Hydrophobic surface: 550.664	Hydrophilic surface: 61.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01224664
ENAMINE-ZINC00125840