MMsINC Database Search


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MMsINC code: MMs01992516

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N(c1ccccc1)c1ccccc1)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(24-18-15-17-9-7-8-14-21(17)23-16-18)25(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-16H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.458 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.55846	SlogP: 5.605	Reactive groups: 0

Topological Properties
Globularity: 0.0907978	Sterimol/B1: 2.19976	Sterimol/B2: 3.55689	Sterimol/B3: 4.20635
Sterimol/B4: 9.38288	Sterimol/L: 16.3385

Surface and Volume Properties
Accessible surface: 596.566	Positive charged surface: 334.248	Negative charged surface: 258.068	Volume: 332.375
Hydrophobic surface: 555.404	Hydrophilic surface: 41.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.