MMsINC Database Search


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MMsINC code: MMs03756836

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-16-10-12-17(13-11-16)15-23-21(25)19-8-5-9-20(14-19)24-22(26)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9628 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.74282	SlogP: 4.44372	Reactive groups: 0

Topological Properties
Globularity: 0.0246341	Sterimol/B1: 3.37685	Sterimol/B2: 4.00117	Sterimol/B3: 4.66721
Sterimol/B4: 4.86053	Sterimol/L: 21.6389

Surface and Volume Properties
Accessible surface: 652.322	Positive charged surface: 363.285	Negative charged surface: 289.037	Volume: 342
Hydrophobic surface: 567.804	Hydrophilic surface: 84.518

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.