MMsINC Database Search


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MMsINC code: MMs01650605

Type: Neutral
Formula: C₂₆H₂₀N₂O₂

SMILES:

O=C(c1nn(cc1\C=C\C(=O)c1ccc(cc1)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H20N2O2/c1-19-12-14-20(15-13-19)24(29)17-16-22-18-28(23-10-6-3-7-11-23)27-25(22)26(30)21-8-4-2-5-9-21/h2-18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.774 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -6.81707	SlogP: 5.30782	Reactive groups: 1

Topological Properties
Globularity: 0.00138553	Sterimol/B1: 2.11427	Sterimol/B2: 2.51286	Sterimol/B3: 6.64187
Sterimol/B4: 7.44916	Sterimol/L: 19.8081

Surface and Volume Properties
Accessible surface: 698.941	Positive charged surface: 329.064	Negative charged surface: 369.877	Volume: 391.625
Hydrophobic surface: 606.762	Hydrophilic surface: 92.179

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.