MMsINC Database Search


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MMsINC code: MMs00977587

Type: Neutral
Formula: C₂₁H₁₉N₃O₆

SMILES:

O1c2c(-c3n(ncc3C1=O)CC(=O)Nc1cc(OC)c(OC)c(OC)c1)cccc2

InChI:

InChI=1/C21H19N3O6/c1-27-16-8-12(9-17(28-2)20(16)29-3)23-18(25)11-24-19-13-6-4-5-7-15(13)30-21(26)14(19)10-22-24/h4-10H,11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.064 kcal/mol

Physical Properties
Molecular Weight: 409.398 g/mol	logS: -5.13798	SlogP: 3.0136	Reactive groups: 0

Topological Properties
Globularity: 0.111936	Sterimol/B1: 2.44244	Sterimol/B2: 2.62144	Sterimol/B3: 5.98471
Sterimol/B4: 7.6406	Sterimol/L: 16.1635

Surface and Volume Properties
Accessible surface: 647.616	Positive charged surface: 472.702	Negative charged surface: 174.914	Volume: 365.375
Hydrophobic surface: 507.325	Hydrophilic surface: 140.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.