MMsINC Database Search


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MMsINC code: MMs02047690

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(NC(=O)Nc2cc(ccc2)C(=O)C)C1)c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-13(23)14-6-5-7-15(10-14)20-19(25)21-16-11-18(24)22(12-16)17-8-3-2-4-9-17/h2-10,16H,11-12H2,1H3,(H2,20,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9561 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.66166	SlogP: 2.8162	Reactive groups: 0

Topological Properties
Globularity: 0.048768	Sterimol/B1: 2.55928	Sterimol/B2: 3.92524	Sterimol/B3: 4.32984
Sterimol/B4: 6.85069	Sterimol/L: 19.2027

Surface and Volume Properties
Accessible surface: 612.417	Positive charged surface: 360.038	Negative charged surface: 252.38	Volume: 320.75
Hydrophobic surface: 475.215	Hydrophilic surface: 137.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.