MMsINC Database Search


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MMsINC code: MMs02347518

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C(\C(=N\NC(C(=O)N)c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c23-22(27)20(17-12-6-2-7-13-17)25-24-19(16-10-4-1-5-11-16)21(26)18-14-8-3-9-15-18/h1-15,20,25H,(H2,23,27)/b24-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.099 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.62756	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0830443	Sterimol/B1: 2.62791	Sterimol/B2: 4.31639	Sterimol/B3: 4.94437
Sterimol/B4: 7.93154	Sterimol/L: 16.1555

Surface and Volume Properties
Accessible surface: 609.747	Positive charged surface: 332.982	Negative charged surface: 276.765	Volume: 347.75
Hydrophobic surface: 487.341	Hydrophilic surface: 122.406

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.