MMsINC Database Search


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MMsINC code: MMs03407746

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C(C)C)c1cc(ccc1)CNC(=O)c1nc2c(cc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4002 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.48703	SlogP: 3.6134	Reactive groups: 0

Topological Properties
Globularity: 0.14148	Sterimol/B1: 2.01924	Sterimol/B2: 3.65424	Sterimol/B3: 5.47459
Sterimol/B4: 7.59445	Sterimol/L: 16.0766

Surface and Volume Properties
Accessible surface: 610.191	Positive charged surface: 403.09	Negative charged surface: 201.417	Volume: 317.75
Hydrophobic surface: 473.847	Hydrophilic surface: 136.344

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.