MMsINC Database Search


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

MMsINC code: MMs01025073

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1ccc(OC)cc1CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C22H26N2O4/c1-5-24-19-10-14(2)6-8-17(19)18(21(24)22(25)26)13-23-12-15-11-16(27-3)7-9-20(15)28-4/h6-11,23H,5,12-13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9784 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.1014	SlogP: 4.77402	Reactive groups: 0

Topological Properties
Globularity: 0.0767196	Sterimol/B1: 3.20931	Sterimol/B2: 3.67309	Sterimol/B3: 4.30498
Sterimol/B4: 8.2899	Sterimol/L: 16.5671

Surface and Volume Properties
Accessible surface: 672.878	Positive charged surface: 496.691	Negative charged surface: 171.91	Volume: 379.875
Hydrophobic surface: 549.145	Hydrophilic surface: 123.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.