MMsINC Database Search


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MMsINC code: MMs00209264

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1OC

InChI:

InChI=1/C22H19N3O3/c1-27-19-11-4-5-12-20(19)28-14-21(26)23-16-8-6-7-15(13-16)22-24-17-9-2-3-10-18(17)25-22/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.698 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.58743	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.0222357	Sterimol/B1: 2.16773	Sterimol/B2: 2.76147	Sterimol/B3: 4.32491
Sterimol/B4: 9.82498	Sterimol/L: 18.9593

Surface and Volume Properties
Accessible surface: 668.906	Positive charged surface: 417.625	Negative charged surface: 251.28	Volume: 357.5
Hydrophobic surface: 572.373	Hydrophilic surface: 96.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.