MMsINC Database Search


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MMsINC code: MMs00815324

Type: Neutral
Formula: C₂₃H₁₆N₂O₂

SMILES:

O(\N=C(\c1ccccc1)/c1ccncc1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H16N2O2/c26-23(21-12-6-10-17-7-4-5-11-20(17)21)27-25-22(18-8-2-1-3-9-18)19-13-15-24-16-14-19/h1-16H/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.706 kcal/mol

Physical Properties
Molecular Weight: 352.393 g/mol	logS: -6.36866	SlogP: 4.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0174912	Sterimol/B1: 2.55185	Sterimol/B2: 2.80845	Sterimol/B3: 2.89754
Sterimol/B4: 9.84746	Sterimol/L: 16.9601

Surface and Volume Properties
Accessible surface: 600.185	Positive charged surface: 344.924	Negative charged surface: 244.734	Volume: 342.625
Hydrophobic surface: 544.504	Hydrophilic surface: 55.681

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.