MMsINC Database Search


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MMsINC code: MMs01563462

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)c2ccc(OC)cc2)cc1OCC

InChI:

InChI=1/C22H28N2O5/c1-4-28-20-15-19(24-10-12-27-13-11-24)21(29-5-2)14-18(20)23-22(25)16-6-8-17(26-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.147 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -4.37932	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0400559	Sterimol/B1: 2.36152	Sterimol/B2: 3.34283	Sterimol/B3: 3.81284
Sterimol/B4: 12.1017	Sterimol/L: 19.4361

Surface and Volume Properties
Accessible surface: 720.592	Positive charged surface: 555.688	Negative charged surface: 164.903	Volume: 393.625
Hydrophobic surface: 603.014	Hydrophilic surface: 117.578

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.