MMsINC Database Search


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MMsINC code: MMs01898831

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C26H22N2O2/c1-2-30-24-16-13-21(14-17-24)26-22(15-18-25(29)20-9-5-3-6-10-20)19-28(27-26)23-11-7-4-8-12-23/h3-19H,2H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.444 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -6.89019	SlogP: 5.8341	Reactive groups: 1

Topological Properties
Globularity: 0.0135949	Sterimol/B1: 2.72403	Sterimol/B2: 3.18539	Sterimol/B3: 6.90594
Sterimol/B4: 10.1568	Sterimol/L: 17.6905

Surface and Volume Properties
Accessible surface: 722.472	Positive charged surface: 378.61	Negative charged surface: 343.862	Volume: 399.25
Hydrophobic surface: 626.974	Hydrophilic surface: 95.498

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.