MMsINC Database Search


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MMsINC code: MMs01558460

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C26H22N2O2/c1-19-8-10-20(11-9-19)25(29)17-14-22-18-28(23-6-4-3-5-7-23)27-26(22)21-12-15-24(30-2)16-13-21/h3-18H,1-2H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.362 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.0369	SlogP: 5.75242	Reactive groups: 1

Topological Properties
Globularity: 0.0132323	Sterimol/B1: 2.95729	Sterimol/B2: 2.96382	Sterimol/B3: 7.01536
Sterimol/B4: 9.89939	Sterimol/L: 17.5275

Surface and Volume Properties
Accessible surface: 722.072	Positive charged surface: 388.95	Negative charged surface: 333.122	Volume: 395.375
Hydrophobic surface: 648.752	Hydrophilic surface: 73.32

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.