MMsINC Database Search


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MMsINC code: MMs01899403

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1ccccc1\C=C\C1=Nc2c(cccc2)C(=O)N1c1ccccc1O

InChI:

InChI=1/C22H16N2O3/c25-19-11-5-1-7-15(19)13-14-21-23-17-9-3-2-8-16(17)22(27)24(21)18-10-4-6-12-20(18)26/h1-14,25-26H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.644 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.45914	SlogP: 4.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0668682	Sterimol/B1: 3.60326	Sterimol/B2: 4.185	Sterimol/B3: 5.41543
Sterimol/B4: 7.05173	Sterimol/L: 16.2502

Surface and Volume Properties
Accessible surface: 603.008	Positive charged surface: 323.715	Negative charged surface: 279.293	Volume: 335.625
Hydrophobic surface: 483.361	Hydrophilic surface: 119.647

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.