MMsINC Database Search


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MMsINC code: MMs00875314

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccc(OC)cc1)-c1ccc(nc1OCC)-c1ccccc1

InChI:

InChI=1/C22H19N3O3/c1-3-27-22-18(13-14-19(23-22)15-7-5-4-6-8-15)20-24-21(28-25-20)16-9-11-17(26-2)12-10-16/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.916 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.91384	SlogP: 4.8729	Reactive groups: 0

Topological Properties
Globularity: 0.00379668	Sterimol/B1: 2.12872	Sterimol/B2: 2.37491	Sterimol/B3: 2.37566
Sterimol/B4: 10.2172	Sterimol/L: 21.0612

Surface and Volume Properties
Accessible surface: 667.345	Positive charged surface: 410.507	Negative charged surface: 251.302	Volume: 360.375
Hydrophobic surface: 569.673	Hydrophilic surface: 97.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.