MMsINC Database Search


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MMsINC code: MMs02149918

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccc(cc2)CC#N)cc1

InChI:

InChI=1/C22H19N3O2/c23-15-14-17-6-8-19(9-7-17)24-22(26)25-20-10-12-21(13-11-20)27-16-18-4-2-1-3-5-18/h1-13H,14,16H2,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6334 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.48273	SlogP: 5.24205	Reactive groups: 0

Topological Properties
Globularity: 0.0241143	Sterimol/B1: 2.82313	Sterimol/B2: 3.03073	Sterimol/B3: 3.98176
Sterimol/B4: 5.70669	Sterimol/L: 22.488

Surface and Volume Properties
Accessible surface: 671.483	Positive charged surface: 388.911	Negative charged surface: 282.572	Volume: 351.625
Hydrophobic surface: 524.72	Hydrophilic surface: 146.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.