MMsINC Database Search


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MMsINC code: MMs02753398

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C26H28N2O3/c1-2-31-24-15-13-23(14-16-24)27-25(29)17-18-26(30)28(19-21-9-5-3-6-10-21)20-22-11-7-4-8-12-22/h3-16H,2,17-20H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6263 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -5.33078	SlogP: 5.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0457665	Sterimol/B1: 2.96634	Sterimol/B2: 4.88719	Sterimol/B3: 6.34038
Sterimol/B4: 7.40332	Sterimol/L: 21.0733

Surface and Volume Properties
Accessible surface: 751.509	Positive charged surface: 467.526	Negative charged surface: 283.983	Volume: 424.25
Hydrophobic surface: 646.453	Hydrophilic surface: 105.056

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.