MMsINC Database Search


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MMsINC code: MMs00633975

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1C#N

InChI:

InChI=1/C22H18N2O2/c23-15-19-13-7-8-14-20(19)26-16-21(25)24-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6445 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.49456	SlogP: 3.93838	Reactive groups: 0

Topological Properties
Globularity: 0.110782	Sterimol/B1: 2.3891	Sterimol/B2: 3.27287	Sterimol/B3: 5.96054
Sterimol/B4: 8.83346	Sterimol/L: 16.3552

Surface and Volume Properties
Accessible surface: 639.304	Positive charged surface: 339.816	Negative charged surface: 299.488	Volume: 341.375
Hydrophobic surface: 524.034	Hydrophilic surface: 115.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.