MMsINC Database Search


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MMsINC code: MMs01213930

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)CC(c1c2OCOc2ccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H22N2O4/c25-21(24-8-10-26-11-9-24)12-17(16-5-3-7-20-22(16)28-14-27-20)18-13-23-19-6-2-1-4-15(18)19/h1-7,13,17,23H,8-12,14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.919 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -3.54735	SlogP: 3.2774	Reactive groups: 0

Topological Properties
Globularity: 0.245314	Sterimol/B1: 2.54071	Sterimol/B2: 2.97765	Sterimol/B3: 6.88745
Sterimol/B4: 8.57487	Sterimol/L: 15.1327

Surface and Volume Properties
Accessible surface: 630.303	Positive charged surface: 437.755	Negative charged surface: 187.832	Volume: 355.125
Hydrophobic surface: 514.627	Hydrophilic surface: 115.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.