MMsINC Database Search


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MMsINC code: MMs02213304

Type: Neutral
Formula: C₂₃H₁₈N₂O

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C23H18N2O/c1-23(2,19-6-4-3-5-7-19)20-9-12-21(13-10-20)26-22-11-8-17(15-24)18(14-22)16-25/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.597 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -7.01627	SlogP: 5.54817	Reactive groups: 0

Topological Properties
Globularity: 0.0961566	Sterimol/B1: 2.0295	Sterimol/B2: 3.13896	Sterimol/B3: 6.41468
Sterimol/B4: 6.46072	Sterimol/L: 17.8267

Surface and Volume Properties
Accessible surface: 607.687	Positive charged surface: 321.865	Negative charged surface: 285.822	Volume: 342.625
Hydrophobic surface: 435.344	Hydrophilic surface: 172.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.