MMsINC Database Search


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

MMsINC code: MMs00814687

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC(O\N=C(/N)\Cc1ccccc1OC)=O)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H24N2O4/c1-13-9-14(2)15(3)18(10-13)25-12-20(23)26-22-19(21)11-16-7-5-6-8-17(16)24-4/h5-10H,11-12H2,1-4H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.126 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -5.22521	SlogP: 3.05733	Reactive groups: 0

Topological Properties
Globularity: 0.0762513	Sterimol/B1: 2.76701	Sterimol/B2: 4.80015	Sterimol/B3: 4.93015
Sterimol/B4: 7.77656	Sterimol/L: 16.0238

Surface and Volume Properties
Accessible surface: 670.827	Positive charged surface: 471.802	Negative charged surface: 199.026	Volume: 352.875
Hydrophobic surface: 566.559	Hydrophilic surface: 104.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.