MMsINC Database Search


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

MMsINC code: MMs01583125

Type: Neutral
Formula: C₂₄H₂₁N₂O₃+

SMILES:

O(C)c1ccc(OC)cc1\C=C(\C(=O)c1ccccc1)/c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C24H20N2O3/c1-28-18-12-13-22(29-2)17(14-18)15-19(23(27)16-8-4-3-5-9-16)24-25-20-10-6-7-11-21(20)26-24/h3-15H,1-2H3,(H,25,26)/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6533 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -6.06889	SlogP: 4.4227	Reactive groups: 1

Topological Properties
Globularity: 0.225838	Sterimol/B1: 2.46555	Sterimol/B2: 4.6565	Sterimol/B3: 7.26707
Sterimol/B4: 7.35859	Sterimol/L: 16.5265

Surface and Volume Properties
Accessible surface: 660.173	Positive charged surface: 432.64	Negative charged surface: 227.533	Volume: 378.5
Hydrophobic surface: 592.949	Hydrophilic surface: 67.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01583126
ENAMINE-ZINC05071896