MMsINC Database Search


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

MMsINC code: MMs01692210

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)COc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H22N2O4/c23-19(22-9-11-25-12-10-22)15-26-18-8-4-7-17(13-18)20(24)21-14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8572 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.70735	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0254797	Sterimol/B1: 3.11069	Sterimol/B2: 3.60423	Sterimol/B3: 3.66314
Sterimol/B4: 5.34633	Sterimol/L: 21.2661

Surface and Volume Properties
Accessible surface: 647.184	Positive charged surface: 423.267	Negative charged surface: 223.917	Volume: 341.875
Hydrophobic surface: 543.8	Hydrophilic surface: 103.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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.