MMsINC Database Search


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

MMsINC code: MMs00915660

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)CC

InChI:

InChI=1/C20H24N2O5/c1-3-27-20(26)13-8-10-22(11-9-13)17(23)12-15-14-6-4-5-7-16(14)21(2)18(15)19(24)25/h4-7,13H,3,8-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3895 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -2.83696	SlogP: 2.57987	Reactive groups: 0

Topological Properties
Globularity: 0.0583621	Sterimol/B1: 2.37373	Sterimol/B2: 5.3105	Sterimol/B3: 5.54456
Sterimol/B4: 5.76303	Sterimol/L: 19.0089

Surface and Volume Properties
Accessible surface: 641.248	Positive charged surface: 455.557	Negative charged surface: 181.951	Volume: 354.25
Hydrophobic surface: 486.704	Hydrophilic surface: 154.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00915661
CHEMDIV-ZINC03660281