MMsINC Database Search


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MMsINC code: MMs00351248

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H28N2O4/c1-3-27-19-13-9-17(10-14-19)23-21(25)7-5-6-8-22(26)24-18-11-15-20(16-12-18)28-4-2/h9-16H,3-8H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5819 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.50596	SlogP: 4.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0101975	Sterimol/B1: 2.78713	Sterimol/B2: 3.05835	Sterimol/B3: 3.09141
Sterimol/B4: 4.43724	Sterimol/L: 27.908

Surface and Volume Properties
Accessible surface: 752.108	Positive charged surface: 525.029	Negative charged surface: 227.079	Volume: 387.5
Hydrophobic surface: 603.258	Hydrophilic surface: 148.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.