MMsINC Database Search


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

MMsINC code: MMs02149049

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1CCc2cc(ccc12)C(=O)N1CCN(CC1)C(=O)c1cc2CCOc2cc1

InChI:

InChI=1/C22H22N2O4/c25-21(17-1-3-19-15(13-17)5-11-27-19)23-7-9-24(10-8-23)22(26)18-2-4-20-16(14-18)6-12-28-20/h1-4,13-14H,5-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.093 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -3.87684	SlogP: 2.15454	Reactive groups: 0

Topological Properties
Globularity: 0.0954185	Sterimol/B1: 2.54487	Sterimol/B2: 4.9857	Sterimol/B3: 4.98903
Sterimol/B4: 6.72331	Sterimol/L: 14.7992

Surface and Volume Properties
Accessible surface: 633.451	Positive charged surface: 445.249	Negative charged surface: 188.202	Volume: 353.5
Hydrophobic surface: 540.315	Hydrophilic surface: 93.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.