MMsINC Database Search


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

MMsINC code: MMs01611132

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C22H26N2O4/c1-3-27-19-11-10-18(16-20(19)28-4-2)22(26)24-14-12-23(13-15-24)21(25)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.095 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.16352	SlogP: 3.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0955148	Sterimol/B1: 2.4912	Sterimol/B2: 3.49389	Sterimol/B3: 4.60299
Sterimol/B4: 9.22715	Sterimol/L: 16.9958

Surface and Volume Properties
Accessible surface: 688.923	Positive charged surface: 469.553	Negative charged surface: 219.37	Volume: 376.875
Hydrophobic surface: 564.026	Hydrophilic surface: 124.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.