MMsINC Database Search


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

MMsINC code: MMs00280606

Type: Neutral
Formula: C₂₂H₂₈N₃O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2c(n1C)cc[n+](c2)CC(=O)C(C)(C)C

InChI:

InChI=1/C22H28N3O4/c1-22(2,3)19(26)13-25-9-8-16-15(12-25)23-21(24(16)4)14-10-17(27-5)20(29-7)18(11-14)28-6/h8-12H,13H2,1-7H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.605 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.09089	SlogP: 3.7944	Reactive groups: 1

Topological Properties
Globularity: 0.0295427	Sterimol/B1: 2.1664	Sterimol/B2: 4.83055	Sterimol/B3: 5.52543
Sterimol/B4: 5.99906	Sterimol/L: 19.9436

Surface and Volume Properties
Accessible surface: 690.457	Positive charged surface: 554.946	Negative charged surface: 135.511	Volume: 395.5
Hydrophobic surface: 554.666	Hydrophilic surface: 135.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.