MMsINC Database Search


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MMsINC code: MMs01277746

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C(Nc1cc(ccc1)\C=N\NC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-16-10-12-19(13-11-16)21(26)24-20-9-5-6-17(14-20)15-23-25-22(27)18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26)(H,25,27)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.817 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.98206	SlogP: 4.01122	Reactive groups: 0

Topological Properties
Globularity: 0.00714902	Sterimol/B1: 2.43394	Sterimol/B2: 3.16657	Sterimol/B3: 3.21438
Sterimol/B4: 8.21564	Sterimol/L: 22.1872

Surface and Volume Properties
Accessible surface: 666.253	Positive charged surface: 367.805	Negative charged surface: 298.448	Volume: 354
Hydrophobic surface: 554.003	Hydrophilic surface: 112.25

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.