MMsINC Database Search


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MMsINC code: MMs00736754

Type: Neutral
Formula: C₂₃H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(\C#N)/c1cc(ccc1)C#N

InChI:

InChI=1/C23H16N2O/c24-15-20-7-4-8-21(14-20)22(16-25)13-18-9-11-23(12-10-18)26-17-19-5-2-1-3-6-19/h1-14H,17H2/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.29 kcal/mol

Physical Properties
Molecular Weight: 336.394 g/mol	logS: -6.18833	SlogP: 5.46787	Reactive groups: 0

Topological Properties
Globularity: 0.0851158	Sterimol/B1: 4.10301	Sterimol/B2: 4.1808	Sterimol/B3: 5.73886
Sterimol/B4: 5.86949	Sterimol/L: 18.0481

Surface and Volume Properties
Accessible surface: 631.32	Positive charged surface: 330.618	Negative charged surface: 300.702	Volume: 341.375
Hydrophobic surface: 468.485	Hydrophilic surface: 162.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.