MMsINC Database Search


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

MMsINC code: MMs01152133

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)N1CCCC1)CCCOC

InChI:

InChI=1/C18H28N2O4/c1-14-13-16(15(2)24-14)18(22)20(10-6-12-23-3)11-7-17(21)19-8-4-5-9-19/h13H,4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6654 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -2.49574	SlogP: 2.38764	Reactive groups: 0

Topological Properties
Globularity: 0.168629	Sterimol/B1: 2.38414	Sterimol/B2: 2.38548	Sterimol/B3: 6.68779
Sterimol/B4: 10.4603	Sterimol/L: 16.5287

Surface and Volume Properties
Accessible surface: 645.677	Positive charged surface: 484.019	Negative charged surface: 161.658	Volume: 343.875
Hydrophobic surface: 572.311	Hydrophilic surface: 73.366

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.