MMsINC Database Search


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

MMsINC code: MMs00644502

Type: Neutral
Formula: C₂₁H₂₅N₃O₆

SMILES:

O1CCN(CC1)C(=O)COc1ccc(NC(=O)Nc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C21H25N3O6/c1-27-18-8-5-16(13-19(18)28-2)23-21(26)22-15-3-6-17(7-4-15)30-14-20(25)24-9-11-29-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.648 kcal/mol

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -3.76125	SlogP: 2.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0231824	Sterimol/B1: 1.98879	Sterimol/B2: 2.9845	Sterimol/B3: 4.1781
Sterimol/B4: 7.47964	Sterimol/L: 22.6202

Surface and Volume Properties
Accessible surface: 725.609	Positive charged surface: 552.749	Negative charged surface: 172.86	Volume: 384.375
Hydrophobic surface: 591.667	Hydrophilic surface: 133.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.