MMsINC Database Search


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

MMsINC code: MMs00916738

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(C(=O)Nc1cc2OCCOc2cc1)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c23-20(21-16-6-7-17-18(14-16)26-13-12-25-17)19(15-4-2-1-3-5-15)22-8-10-24-11-9-22/h1-7,14,19H,8-13H2,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.56 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.79384	SlogP: 2.5653	Reactive groups: 0

Topological Properties
Globularity: 0.144222	Sterimol/B1: 2.46215	Sterimol/B2: 3.5106	Sterimol/B3: 5.55328
Sterimol/B4: 9.7476	Sterimol/L: 16.3117

Surface and Volume Properties
Accessible surface: 611.338	Positive charged surface: 447.56	Negative charged surface: 163.778	Volume: 337.75
Hydrophobic surface: 554.684	Hydrophilic surface: 56.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.