MMsINC Database Search


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MMsINC code: MMs01756019

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccccc1OC)-c1ccc(nc1OCC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.648 kcal/mol

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

Topological Properties
Globularity: 0.0042444	Sterimol/B1: 2.29265	Sterimol/B2: 2.37556	Sterimol/B3: 2.39491
Sterimol/B4: 9.89544	Sterimol/L: 19.424

Surface and Volume Properties
Accessible surface: 663.301	Positive charged surface: 415.803	Negative charged surface: 241.963	Volume: 361.375
Hydrophobic surface: 574.348	Hydrophilic surface: 88.953

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.