MMsINC Database Search


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MMsINC code: MMs00387626

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccc(cc1)C)CCOC

InChI:

InChI=1/C22H22N2O5/c1-14-3-5-15(6-4-14)22(26)24(7-8-27-2)12-17-9-16-10-19-20(29-13-28-19)11-18(16)23-21(17)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.667 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.63092	SlogP: 2.84802	Reactive groups: 0

Topological Properties
Globularity: 0.109283	Sterimol/B1: 2.49719	Sterimol/B2: 2.51174	Sterimol/B3: 6.09531
Sterimol/B4: 10.1034	Sterimol/L: 17.8864

Surface and Volume Properties
Accessible surface: 652.783	Positive charged surface: 451.116	Negative charged surface: 201.667	Volume: 367.625
Hydrophobic surface: 514.375	Hydrophilic surface: 138.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.