MMsINC Database Search


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

MMsINC code: MMs00555330

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N\NC(=O)c1ccc(OC)cc1)/C

InChI:

InChI=1/C18H20N2O4/c1-12(14-7-10-16(23-3)17(11-14)24-4)19-20-18(21)13-5-8-15(22-2)9-6-13/h5-11H,1-4H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.516 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.99545	SlogP: 2.8664	Reactive groups: 0

Topological Properties
Globularity: 0.00591384	Sterimol/B1: 2.14736	Sterimol/B2: 2.37632	Sterimol/B3: 2.51217
Sterimol/B4: 7.9019	Sterimol/L: 20.5101

Surface and Volume Properties
Accessible surface: 611.256	Positive charged surface: 430.469	Negative charged surface: 180.787	Volume: 318.5
Hydrophobic surface: 527.052	Hydrophilic surface: 84.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.