MMsINC Database Search


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MMsINC code: MMs01616361

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(CC)C(=O)c2c1cccc2

InChI:

InChI=1/C19H19N3O3/c1-3-22-19(24)14-10-6-5-9-13(14)17(21-22)18(23)20-15-11-7-8-12-16(15)25-4-2/h5-12H,3-4H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.308 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.78669	SlogP: 2.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0409007	Sterimol/B1: 2.52854	Sterimol/B2: 2.86854	Sterimol/B3: 3.4104
Sterimol/B4: 9.6449	Sterimol/L: 14.6137

Surface and Volume Properties
Accessible surface: 600.02	Positive charged surface: 384.085	Negative charged surface: 215.935	Volume: 321.875
Hydrophobic surface: 481.08	Hydrophilic surface: 118.94

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.