MMsINC Database Search


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MMsINC code: MMs02946111

Type: Neutral
Formula: C₂₈H₂₈N₂O₄

SMILES:

O(Cc1c(C)c(C)c(COc2ccc(cc2OC)C#N)c(C)c1C)c1ccc(cc1OC)C#N

InChI:

InChI=1/C28H28N2O4/c1-17-18(2)24(16-34-26-10-8-22(14-30)12-28(26)32-6)20(4)19(3)23(17)15-33-25-9-7-21(13-29)11-27(25)31-5/h7-12H,15-16H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.873 kcal/mol

Physical Properties
Molecular Weight: 456.542 g/mol	logS: -7.71974	SlogP: 6.37165	Reactive groups: 0

Topological Properties
Globularity: 0.080275	Sterimol/B1: 2.25005	Sterimol/B2: 4.92542	Sterimol/B3: 5.98369
Sterimol/B4: 7.24582	Sterimol/L: 24.1373

Surface and Volume Properties
Accessible surface: 795.568	Positive charged surface: 503.3	Negative charged surface: 292.268	Volume: 456
Hydrophobic surface: 607.85	Hydrophilic surface: 187.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.