MMsINC Database Search


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

MMsINC code: MMs01012940

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

o1nc(cc1CC(C)C)C(=O)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H22N2O4/c1-11(2)7-13-9-14(19-23-13)17(20)18-10-12-5-6-15(21-3)16(8-12)22-4/h5-6,8-9,11H,7,10H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5115 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.74454	SlogP: 3.08667	Reactive groups: 0

Topological Properties
Globularity: 0.0554047	Sterimol/B1: 2.54036	Sterimol/B2: 3.92934	Sterimol/B3: 5.14724
Sterimol/B4: 5.6395	Sterimol/L: 18.6844

Surface and Volume Properties
Accessible surface: 613.375	Positive charged surface: 440.96	Negative charged surface: 172.415	Volume: 311.375
Hydrophobic surface: 469.793	Hydrophilic surface: 143.582

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.