MMsINC Database Search


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MMsINC code: MMs00273498

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H19N3O/c1-27-20-14-12-19(13-15-20)24-22-16-21(17-8-4-2-5-9-17)25-23(26-22)18-10-6-3-7-11-18/h2-16H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1828 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.35054	SlogP: 5.5628	Reactive groups: 0

Topological Properties
Globularity: 0.0187752	Sterimol/B1: 2.52686	Sterimol/B2: 3.62204	Sterimol/B3: 5.03925
Sterimol/B4: 7.66312	Sterimol/L: 18.332

Surface and Volume Properties
Accessible surface: 623.947	Positive charged surface: 360.233	Negative charged surface: 252.647	Volume: 355.625
Hydrophobic surface: 564.317	Hydrophilic surface: 59.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.