MMsINC Database Search


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MMsINC code: MMs00825527

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

o1c2c(nc1/C(/NC(=O)c1ccccc1)=C\c1ccccc1OC)cccc2

InChI:

InChI=1/C23H18N2O3/c1-27-20-13-7-5-11-17(20)15-19(24-22(26)16-9-3-2-4-10-16)23-25-18-12-6-8-14-21(18)28-23/h2-15H,1H3,(H,24,26)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.558 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.15039	SlogP: 4.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0739152	Sterimol/B1: 2.33966	Sterimol/B2: 2.8671	Sterimol/B3: 4.80082
Sterimol/B4: 11.5911	Sterimol/L: 16.4782

Surface and Volume Properties
Accessible surface: 639.356	Positive charged surface: 384.692	Negative charged surface: 254.664	Volume: 355
Hydrophobic surface: 588.653	Hydrophilic surface: 50.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.