MMsINC Database Search


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

MMsINC code: MMs02011196

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)C(=O)c1c2c(n(C)c1C)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2789 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.29791	SlogP: 2.83032	Reactive groups: 0

Topological Properties
Globularity: 0.0853716	Sterimol/B1: 2.42424	Sterimol/B2: 3.58862	Sterimol/B3: 6.10506
Sterimol/B4: 6.87775	Sterimol/L: 17.721

Surface and Volume Properties
Accessible surface: 620.692	Positive charged surface: 418.507	Negative charged surface: 198.136	Volume: 347
Hydrophobic surface: 506.388	Hydrophilic surface: 114.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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.