MMsINC Database Search


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MMsINC code: MMs00339456

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C/c1c2c(n(c1)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H19N3O2/c1-14-6-5-7-16(10-14)24-13-19(23)21-20-11-15-12-22(2)18-9-4-3-8-17(15)18/h3-12H,13H2,1-2H3,(H,21,23)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.905 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.2728	SlogP: 3.37502	Reactive groups: 0

Topological Properties
Globularity: 0.0171457	Sterimol/B1: 2.94057	Sterimol/B2: 3.39846	Sterimol/B3: 4.49351
Sterimol/B4: 4.96321	Sterimol/L: 19.153

Surface and Volume Properties
Accessible surface: 609.615	Positive charged surface: 366.404	Negative charged surface: 237.444	Volume: 319.5
Hydrophobic surface: 504.538	Hydrophilic surface: 105.077

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.