MMsINC Database Search


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MMsINC code: MMs01358573

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C(C)C)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5528 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.99685	SlogP: 3.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0211185	Sterimol/B1: 2.49419	Sterimol/B2: 4.15338	Sterimol/B3: 4.88132
Sterimol/B4: 5.07986	Sterimol/L: 19.3044

Surface and Volume Properties
Accessible surface: 606.488	Positive charged surface: 396.226	Negative charged surface: 204.984	Volume: 317
Hydrophobic surface: 447.7	Hydrophilic surface: 158.788

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.