MMsINC Database Search


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

MMsINC code: MMs00108194

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H20N2O4/c1-18(2)16(22)20(17(23)19-18)10-13(21)11-24-15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,21H,10-11H2,1-2H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1155 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.20897	SlogP: 1.9099	Reactive groups: 0

Topological Properties
Globularity: 0.0387418	Sterimol/B1: 3.1343	Sterimol/B2: 4.50483	Sterimol/B3: 4.83302
Sterimol/B4: 5.54658	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 578.764	Positive charged surface: 349.27	Negative charged surface: 219.183	Volume: 311.25
Hydrophobic surface: 420.452	Hydrophilic surface: 158.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.