MMsINC Database Search


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MMsINC code: MMs01466467

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C19H19N3O3/c1-12(2)22-19(24)14-9-5-4-8-13(14)17(21-22)18(23)20-15-10-6-7-11-16(15)25-3/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.471 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.78669	SlogP: 2.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0656398	Sterimol/B1: 2.56615	Sterimol/B2: 2.57835	Sterimol/B3: 4.73531
Sterimol/B4: 9.60565	Sterimol/L: 14.8289

Surface and Volume Properties
Accessible surface: 586.948	Positive charged surface: 374.413	Negative charged surface: 212.535	Volume: 321.25
Hydrophobic surface: 479.36	Hydrophilic surface: 107.588

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.