MMsINC Database Search


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MMsINC code: MMs00016627

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O1C2=CC(=N)C=CC2=C(c2c1cc(N)cc2)c1ccccc1C(OC)=O

InChI:

InChI=1/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.07 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.03152	SlogP: 3.54046	Reactive groups: 0

Topological Properties
Globularity: 0.350485	Sterimol/B1: 2.1236	Sterimol/B2: 5.19198	Sterimol/B3: 7.63567
Sterimol/B4: 8.24887	Sterimol/L: 12.5259

Surface and Volume Properties
Accessible surface: 581.931	Positive charged surface: 377.635	Negative charged surface: 200.953	Volume: 322.875
Hydrophobic surface: 438.528	Hydrophilic surface: 143.403

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