MMsINC Database Search


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MMsINC code: MMs00161943

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C22H28N2O5/c1-26-17-8-9-19(27-2)16(14-17)15-23-10-12-24(13-11-23)22(25)18-6-5-7-20(28-3)21(18)29-4/h5-9,14H,10-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.421 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.44117	SlogP: 2.9454	Reactive groups: 0

Topological Properties
Globularity: 0.108954	Sterimol/B1: 3.2913	Sterimol/B2: 3.5235	Sterimol/B3: 5.30936
Sterimol/B4: 6.48719	Sterimol/L: 18.8979

Surface and Volume Properties
Accessible surface: 677.443	Positive charged surface: 544.597	Negative charged surface: 132.846	Volume: 388.625
Hydrophobic surface: 616.338	Hydrophilic surface: 61.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00161944
ASINEX-ZINC00783030