MMsINC Database Search


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

MMsINC code: MMs01987900

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)c1cnc2c(cccc2CC)c1NCCOCCO)CC

InChI:

InChI=1/C18H24N2O4/c1-3-13-6-5-7-14-16(13)20-12-15(18(22)24-4-2)17(14)19-8-10-23-11-9-21/h5-7,12,21H,3-4,8-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.033 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.09461	SlogP: 2.39467	Reactive groups: 0

Topological Properties
Globularity: 0.0372154	Sterimol/B1: 2.17011	Sterimol/B2: 3.86203	Sterimol/B3: 6.19736
Sterimol/B4: 6.24543	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 624.983	Positive charged surface: 491.734	Negative charged surface: 128.411	Volume: 330.375
Hydrophobic surface: 485.244	Hydrophilic surface: 139.739

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: no related molecules available.