MMsINC Database Search


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

MMsINC code: MMs00894202

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)NCC(OCC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H22N2O4/c1-4-28-20(25)12-23-21(26)19-13-24(16-10-9-14(2)15(3)11-16)22(27)18-8-6-5-7-17(18)19/h5-11,13H,4,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.748 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.50923	SlogP: 2.98404	Reactive groups: 1

Topological Properties
Globularity: 0.053405	Sterimol/B1: 3.81667	Sterimol/B2: 3.986	Sterimol/B3: 4.23101
Sterimol/B4: 10.3819	Sterimol/L: 16.6494

Surface and Volume Properties
Accessible surface: 669.425	Positive charged surface: 413.092	Negative charged surface: 256.333	Volume: 364.25
Hydrophobic surface: 536.106	Hydrophilic surface: 133.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.