MMsINC Database Search


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MMsINC code: MMs03471170

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(/C)\C1CC1)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13(14-7-8-14)21-22-19(24)16-9-11-17(12-10-16)20-18(23)15-5-3-2-4-6-15/h2-6,9-12,14H,7-8H2,1H3,(H,20,23)(H,22,24)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.505 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.35526	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.026534	Sterimol/B1: 2.55525	Sterimol/B2: 3.7069	Sterimol/B3: 3.78478
Sterimol/B4: 5.15608	Sterimol/L: 19.6975

Surface and Volume Properties
Accessible surface: 601.723	Positive charged surface: 343.029	Negative charged surface: 258.694	Volume: 319.375
Hydrophobic surface: 477.056	Hydrophilic surface: 124.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.