MMsINC Database Search


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MMsINC code: MMs00089187

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC(=O)N\N=C\1/c2cc(ccc2N(C)C/1=O)C)c1ccccc1C

InChI:

InChI=1/C19H19N3O3/c1-12-8-9-15-14(10-12)18(19(24)22(15)3)21-20-17(23)11-25-16-7-5-4-6-13(16)2/h4-10H,11H2,1-3H3,(H,20,23)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.027 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.7931	SlogP: 2.17914	Reactive groups: 0

Topological Properties
Globularity: 0.00559233	Sterimol/B1: 2.1573	Sterimol/B2: 2.51233	Sterimol/B3: 2.51826
Sterimol/B4: 8.66432	Sterimol/L: 18.8954

Surface and Volume Properties
Accessible surface: 628.961	Positive charged surface: 396.034	Negative charged surface: 232.927	Volume: 328
Hydrophobic surface: 523.31	Hydrophilic surface: 105.651

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.