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MMsINC code: MMs00095513

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1cc(NC(=O)/C(/NC(=O)C)=C/c2ccccc2)ccc1

InChI:

InChI=1/C17H16N2O3/c1-12(20)18-16(10-13-6-3-2-4-7-13)17(22)19-14-8-5-9-15(21)11-14/h2-11,21H,1H3,(H,18,20)(H,19,22)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0873 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.74422	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.133338	Sterimol/B1: 3.17062	Sterimol/B2: 3.42133	Sterimol/B3: 3.93948
Sterimol/B4: 8.69753	Sterimol/L: 13.3568

Surface and Volume Properties
Accessible surface: 531.573	Positive charged surface: 321.675	Negative charged surface: 209.898	Volume: 285.5
Hydrophobic surface: 414.294	Hydrophilic surface: 117.279

Pharmacophoric Properties
Hydrogen bond donors: 3	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.