MMsINC Database Search


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MMsINC code: MMs00650733

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H26N2O4/c1-3-27-19-9-5-17(6-10-19)21(25)23-13-15-24(16-14-23)22(26)18-7-11-20(12-8-18)28-4-2/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.862 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.16352	SlogP: 3.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0490699	Sterimol/B1: 3.00798	Sterimol/B2: 3.06018	Sterimol/B3: 3.81684
Sterimol/B4: 10.0562	Sterimol/L: 17.7477

Surface and Volume Properties
Accessible surface: 693.975	Positive charged surface: 471.451	Negative charged surface: 222.524	Volume: 375.375
Hydrophobic surface: 565.699	Hydrophilic surface: 128.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.