MMsINC Database Search


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MMsINC code: MMs00996725

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8099 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.04495	SlogP: 3.92471	Reactive groups: 0

Topological Properties
Globularity: 0.0341543	Sterimol/B1: 2.49101	Sterimol/B2: 3.71039	Sterimol/B3: 4.15946
Sterimol/B4: 5.0609	Sterimol/L: 21.2947

Surface and Volume Properties
Accessible surface: 622.822	Positive charged surface: 371.935	Negative charged surface: 250.887	Volume: 316.75
Hydrophobic surface: 531.629	Hydrophilic surface: 91.193

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.