MMsINC Database Search


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MMsINC code: MMs01283368

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C22H16N2O3/c23-14-16-6-12-20(13-7-16)24-21(25)15-27-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.523 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -6.54035	SlogP: 4.02078	Reactive groups: 0

Topological Properties
Globularity: 0.00697367	Sterimol/B1: 2.58847	Sterimol/B2: 2.89677	Sterimol/B3: 3.61226
Sterimol/B4: 6.53245	Sterimol/L: 21.8555

Surface and Volume Properties
Accessible surface: 652.769	Positive charged surface: 326.833	Negative charged surface: 314.996	Volume: 341.875
Hydrophobic surface: 490.423	Hydrophilic surface: 162.346

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.