MMsINC Database Search


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MMsINC code: MMs00580476

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1c(OC)c(OC)ccc1C(=O)NCCOc1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2O5/c1-25-17-10-9-15(19(26-2)20(17)27-3)21(24)23-12-13-28-16-8-4-6-14-7-5-11-22-18(14)16/h4-11H,12-13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.961 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.11541	SlogP: 3.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0920205	Sterimol/B1: 2.22506	Sterimol/B2: 3.11299	Sterimol/B3: 5.62223
Sterimol/B4: 8.75376	Sterimol/L: 18.1646

Surface and Volume Properties
Accessible surface: 684.949	Positive charged surface: 519.116	Negative charged surface: 159.577	Volume: 364.375
Hydrophobic surface: 618.901	Hydrophilic surface: 66.048

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.