MMsINC Database Search


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MMsINC code: MMs01332359

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N(CCC#N)c1ccccc1)=O)cccc2

InChI:

InChI=1/C22H18N2O4/c23-11-6-12-24(18-9-2-1-3-10-18)21(26)15-28-22(27)19-13-16-7-4-5-8-17(16)14-20(19)25/h1-5,7-10,13-14,25H,6,12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.484 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.43227	SlogP: 3.64908	Reactive groups: 0

Topological Properties
Globularity: 0.0337618	Sterimol/B1: 2.34753	Sterimol/B2: 3.5057	Sterimol/B3: 3.77445
Sterimol/B4: 9.53525	Sterimol/L: 17.7802

Surface and Volume Properties
Accessible surface: 654.918	Positive charged surface: 359.675	Negative charged surface: 284.676	Volume: 355.875
Hydrophobic surface: 472.026	Hydrophilic surface: 182.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.