MMsINC Database Search


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MMsINC code: MMs03218295

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N)\C=C\c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H17N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-14H,(H2,23,26)(H,24,25)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.531 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.19836	SlogP: 4.6301	Reactive groups: 1

Topological Properties
Globularity: 0.177676	Sterimol/B1: 2.43437	Sterimol/B2: 4.65975	Sterimol/B3: 4.66298
Sterimol/B4: 9.6392	Sterimol/L: 15.0841

Surface and Volume Properties
Accessible surface: 603.559	Positive charged surface: 334.029	Negative charged surface: 263.805	Volume: 331.25
Hydrophobic surface: 449.06	Hydrophilic surface: 154.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.