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MMsINC code: MMs03773252

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

O(CC)c1ccc(cc1OC)CN(Cc1nc(O)c2cc(OC)c(OC)cc2n1)C

InChI:

InChI=1/C22H27N3O5/c1-6-30-17-8-7-14(9-18(17)27-3)12-25(2)13-21-23-16-11-20(29-5)19(28-4)10-15(16)22(26)24-21/h7-11H,6,12-13H2,1-5H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.018 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -4.08363	SlogP: 3.9247	Reactive groups: 0

Topological Properties
Globularity: 0.103423	Sterimol/B1: 2.26994	Sterimol/B2: 5.37399	Sterimol/B3: 5.97685
Sterimol/B4: 7.10694	Sterimol/L: 19.9303

Surface and Volume Properties
Accessible surface: 736.686	Positive charged surface: 587.133	Negative charged surface: 144.107	Volume: 399.25
Hydrophobic surface: 580.974	Hydrophilic surface: 155.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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

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Ions/Tautomers related molecules

MMs03773253
PUBCHEM-ZINC06504143