MMsINC Database Search


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

MMsINC code: MMs00870667

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C=2C(=O)Nc3c(cccc3)C=2O)C1=O

InChI:

InChI=1/C22H20N2O4/c1-3-24(4-2)14-10-9-13-11-16(22(27)28-18(13)12-14)19-20(25)15-7-5-6-8-17(15)23-21(19)26/h5-12H,3-4H2,1-2H3,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.285 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.67074	SlogP: 3.7566	Reactive groups: 0

Topological Properties
Globularity: 0.054175	Sterimol/B1: 2.4335	Sterimol/B2: 2.50556	Sterimol/B3: 5.12364
Sterimol/B4: 5.90072	Sterimol/L: 18.6891

Surface and Volume Properties
Accessible surface: 629.206	Positive charged surface: 377.594	Negative charged surface: 251.612	Volume: 352
Hydrophobic surface: 419.731	Hydrophilic surface: 209.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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.