MMsINC Database Search


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MMsINC code: MMs01381381

Type: Neutral
Formula: C₂₃H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)c1c(c2c(nc1C)cccc2)-c1ccccc1

InChI:

InChI=1/C23H18N2O/c1-16-21(23(26)25-18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)19-14-8-9-15-20(19)24-16/h2-15H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.915 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -6.68318	SlogP: 5.46252	Reactive groups: 0

Topological Properties
Globularity: 0.0815133	Sterimol/B1: 2.28703	Sterimol/B2: 2.70201	Sterimol/B3: 4.10414
Sterimol/B4: 10.0219	Sterimol/L: 16.3471

Surface and Volume Properties
Accessible surface: 582.084	Positive charged surface: 326.637	Negative charged surface: 249.849	Volume: 337.375
Hydrophobic surface: 540.684	Hydrophilic surface: 41.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.