MMsINC Database Search


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

MMsINC code: MMs00846605

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O1CCCC1CNC(=O)c1c(C)c(n(C)c1C)C(OCC)=O

InChI:

InChI=1/C16H24N2O4/c1-5-21-16(20)14-10(2)13(11(3)18(14)4)15(19)17-9-12-7-6-8-22-12/h12H,5-9H2,1-4H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3955 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -1.89898	SlogP: 2.08664	Reactive groups: 0

Topological Properties
Globularity: 0.0599568	Sterimol/B1: 3.03874	Sterimol/B2: 3.41353	Sterimol/B3: 5.03231
Sterimol/B4: 5.90726	Sterimol/L: 18.1525

Surface and Volume Properties
Accessible surface: 588.29	Positive charged surface: 438.905	Negative charged surface: 149.385	Volume: 308.625
Hydrophobic surface: 479.852	Hydrophilic surface: 108.438

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