MMsINC Database Search


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MMsINC code: MMs03109981

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CNc1ncncc1-c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O2/c1-23-16-8-5-7-14(10-16)17-12-20-13-22-19(17)21-11-15-6-3-4-9-18(15)24-2/h3-10,12-13H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8933 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.6905	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.19593	Sterimol/B1: 2.17731	Sterimol/B2: 4.16699	Sterimol/B3: 5.61328
Sterimol/B4: 9.71111	Sterimol/L: 13.9211

Surface and Volume Properties
Accessible surface: 582.341	Positive charged surface: 425.06	Negative charged surface: 153.274	Volume: 318.5
Hydrophobic surface: 499.95	Hydrophilic surface: 82.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.