MMsINC Database Search


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MMsINC code: MMs02007390

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC)c1ccccc1

InChI:

InChI=1/C21H22N2O5/c1-26-17-8-9-18(27-2)20-16(17)12-14(21(25)23-20)10-11-22-19(24)13-28-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.581 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.22475	SlogP: 2.6246	Reactive groups: 0

Topological Properties
Globularity: 0.034632	Sterimol/B1: 2.4447	Sterimol/B2: 3.89702	Sterimol/B3: 3.99222
Sterimol/B4: 8.87547	Sterimol/L: 21.573

Surface and Volume Properties
Accessible surface: 685.853	Positive charged surface: 478.352	Negative charged surface: 207.501	Volume: 360.875
Hydrophobic surface: 554.682	Hydrophilic surface: 131.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.