MMsINC Database Search


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MMsINC code: MMs00893080

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)Cn2c(cc(C(OCC)=O)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C24H26N2O4/c1-4-29-20-13-11-19(12-14-20)25-23(27)16-26-17(3)21(24(28)30-5-2)15-22(26)18-9-7-6-8-10-18/h6-15H,4-5,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.821 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.51364	SlogP: 4.94402	Reactive groups: 0

Topological Properties
Globularity: 0.0885784	Sterimol/B1: 2.6273	Sterimol/B2: 3.30697	Sterimol/B3: 6.39628
Sterimol/B4: 8.91836	Sterimol/L: 20.9031

Surface and Volume Properties
Accessible surface: 732.053	Positive charged surface: 466.943	Negative charged surface: 265.111	Volume: 402.25
Hydrophobic surface: 609.648	Hydrophilic surface: 122.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.