MMsINC Database Search


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MMsINC code: MMs01242527

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-2-27-16-13-11-15(12-14-16)22(26)25-18-8-4-3-7-17(18)21-23-19-9-5-6-10-20(19)24-21/h3-14H,2H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2242 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.83782	SlogP: 4.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0161807	Sterimol/B1: 2.56504	Sterimol/B2: 3.20846	Sterimol/B3: 6.24581
Sterimol/B4: 7.51401	Sterimol/L: 16.4435

Surface and Volume Properties
Accessible surface: 625.157	Positive charged surface: 367.548	Negative charged surface: 257.609	Volume: 345.75
Hydrophobic surface: 537.157	Hydrophilic surface: 88

Pharmacophoric Properties
Hydrogen bond donors: 3	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.