MMsINC Database Search


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MMsINC code: MMs01229531

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C19H19N3O2/c1-3-14-8-6-7-13(2)18(14)21-17(23)11-22-12-20-16-10-5-4-9-15(16)19(22)24/h4-10,12H,3,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8327 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.81433	SlogP: 3.31169	Reactive groups: 0

Topological Properties
Globularity: 0.0911333	Sterimol/B1: 2.52984	Sterimol/B2: 2.96911	Sterimol/B3: 4.6173
Sterimol/B4: 7.87683	Sterimol/L: 15.6825

Surface and Volume Properties
Accessible surface: 561.012	Positive charged surface: 346.63	Negative charged surface: 214.382	Volume: 314.5
Hydrophobic surface: 449.005	Hydrophilic surface: 112.007

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.