MMsINC Database Search


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

MMsINC code: MMs02090697

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

OC1CCN(CC1)C(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O5/c1-4-29-22(28)17-14(3)23-19(18(17)15-7-5-13(2)6-8-15)20(26)21(27)24-11-9-16(25)10-12-24/h5-8,16,23,25H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.829 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.62498	SlogP: 2.64124	Reactive groups: 0

Topological Properties
Globularity: 0.162893	Sterimol/B1: 2.24426	Sterimol/B2: 2.66895	Sterimol/B3: 6.07322
Sterimol/B4: 10.0424	Sterimol/L: 15.1427

Surface and Volume Properties
Accessible surface: 684.387	Positive charged surface: 452.211	Negative charged surface: 232.176	Volume: 384.125
Hydrophobic surface: 513.32	Hydrophilic surface: 171.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.