MMsINC Database Search


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MMsINC code: MMs00536797

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(OC)ccc1)cc(\N=C\C=C\c1ccccc1)cc2

InChI:

InChI=1/C23H18N2O2/c1-26-20-11-5-10-18(15-20)23-25-21-16-19(12-13-22(21)27-23)24-14-6-9-17-7-3-2-4-8-17/h2-16H,1H3/b9-6+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1336 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -7.18149	SlogP: 5.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0104127	Sterimol/B1: 2.80737	Sterimol/B2: 3.25125	Sterimol/B3: 3.4549
Sterimol/B4: 5.43851	Sterimol/L: 23.704

Surface and Volume Properties
Accessible surface: 671.988	Positive charged surface: 397.572	Negative charged surface: 274.416	Volume: 350.25
Hydrophobic surface: 599.557	Hydrophilic surface: 72.431

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.