MMsINC Database Search


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

MMsINC code: MMs01165229

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(C)C)CCC(=O)NCc1occc1

InChI:

InChI=1/C20H28N2O4/c1-14(2)7-9-22(20(24)18-12-15(3)26-16(18)4)10-8-19(23)21-13-17-6-5-11-25-17/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4904 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -4.78383	SlogP: 3.95064	Reactive groups: 0

Topological Properties
Globularity: 0.135864	Sterimol/B1: 2.28554	Sterimol/B2: 2.35799	Sterimol/B3: 6.75352
Sterimol/B4: 10.7505	Sterimol/L: 17.5216

Surface and Volume Properties
Accessible surface: 685.212	Positive charged surface: 422.246	Negative charged surface: 262.966	Volume: 365.375
Hydrophobic surface: 550.109	Hydrophilic surface: 135.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.