MMsINC Database Search


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MMsINC code: MMs01406430

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O(c1ccccc1C(OCC(=O)Nc1ccccc1C#N)=O)c1ccccc1

InChI:

InChI=1/C22H16N2O4/c23-14-16-8-4-6-12-19(16)24-21(25)15-27-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-13H,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.749 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -5.89668	SlogP: 4.14608	Reactive groups: 0

Topological Properties
Globularity: 0.0239614	Sterimol/B1: 3.28097	Sterimol/B2: 3.51839	Sterimol/B3: 4.16641
Sterimol/B4: 7.25637	Sterimol/L: 20.3968

Surface and Volume Properties
Accessible surface: 661.671	Positive charged surface: 365.398	Negative charged surface: 296.273	Volume: 350.75
Hydrophobic surface: 516.215	Hydrophilic surface: 145.456

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.