MMsINC Database Search


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MMsINC code: MMs02017119

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O1c2c(-c3nc(NC(=O)\C=C/c4ccccc4)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C22H16N2O3/c1-14-13-18(23-19(25)12-11-15-7-3-2-4-8-15)24-21-16-9-5-6-10-17(16)27-22(26)20(14)21/h2-13H,1H3,(H,23,24,25)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.811 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -6.66321	SlogP: 4.24152	Reactive groups: 0

Topological Properties
Globularity: 0.0437044	Sterimol/B1: 2.73601	Sterimol/B2: 3.22765	Sterimol/B3: 3.47166
Sterimol/B4: 9.52692	Sterimol/L: 14.077

Surface and Volume Properties
Accessible surface: 579.266	Positive charged surface: 325.853	Negative charged surface: 248.175	Volume: 335.375
Hydrophobic surface: 475.823	Hydrophilic surface: 103.443

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.