MMsINC Database Search


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MMsINC code: MMs01771875

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C22H16N2O2/c25-21-11-9-15-5-1-3-7-17(15)19(21)13-23-24-14-20-18-8-4-2-6-16(18)10-12-22(20)26/h1-14,25-26H/b23-13+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.281 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.52476	SlogP: 4.8572	Reactive groups: 0

Topological Properties
Globularity: 0.00145537	Sterimol/B1: 2.15716	Sterimol/B2: 2.21272	Sterimol/B3: 3.70468
Sterimol/B4: 6.59769	Sterimol/L: 18.3366

Surface and Volume Properties
Accessible surface: 605.446	Positive charged surface: 334.367	Negative charged surface: 248.937	Volume: 330.75
Hydrophobic surface: 494.289	Hydrophilic surface: 111.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.