MMsINC Database Search


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MMsINC code: MMs03075059

Type: Neutral
Formula: C₂₃H₂₂N₃O₅+

SMILES:

O1c2cc(Nc3[n+]4c([nH]c3-c3cc(OC)c(OC)c(OC)c3)cccc4)ccc2OC1

InChI:

InChI=1/C23H21N3O5/c1-27-18-10-14(11-19(28-2)22(18)29-3)21-23(26-9-5-4-6-20(26)25-21)24-15-7-8-16-17(12-15)31-13-30-16/h4-12,24H,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.788 kcal/mol

Physical Properties
Molecular Weight: 420.445 g/mol	logS: -6.0159	SlogP: 3.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0781187	Sterimol/B1: 2.78505	Sterimol/B2: 4.8513	Sterimol/B3: 5.96678
Sterimol/B4: 7.54158	Sterimol/L: 16.0564

Surface and Volume Properties
Accessible surface: 671.724	Positive charged surface: 520.66	Negative charged surface: 151.064	Volume: 388.875
Hydrophobic surface: 533.223	Hydrophilic surface: 138.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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: no related molecules available.