MMsINC Database Search


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

MMsINC code: MMs01446915

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

Oc1ncccc1C(OCC(=O)c1cc(n(c1C)-c1cc(C)c(cc1)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.736 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.29274	SlogP: 3.85128	Reactive groups: 0

Topological Properties
Globularity: 0.0306797	Sterimol/B1: 3.2869	Sterimol/B2: 3.29537	Sterimol/B3: 4.38542
Sterimol/B4: 6.27265	Sterimol/L: 20.8693

Surface and Volume Properties
Accessible surface: 663.161	Positive charged surface: 411.514	Negative charged surface: 251.647	Volume: 368.25
Hydrophobic surface: 522.108	Hydrophilic surface: 141.053

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.