MMsINC Database Search


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

MMsINC code: MMs00913231

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)N(CC)CC)cc1)C

InChI:

InChI=1/C16H22N2O4/c1-4-18(5-2)15(20)11-10-14(19)17-13-8-6-12(7-9-13)16(21)22-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.375 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.45354	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.039139	Sterimol/B1: 2.02763	Sterimol/B2: 4.05284	Sterimol/B3: 4.90902
Sterimol/B4: 5.17066	Sterimol/L: 19.2633

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 424.119	Negative charged surface: 175.084	Volume: 303.625
Hydrophobic surface: 442.053	Hydrophilic surface: 157.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.