MMsINC Database Search


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MMsINC code: MMs02609317

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1cn(nc1)-c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.086 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.93516	SlogP: 4.7916	Reactive groups: 0

Topological Properties
Globularity: 0.0382547	Sterimol/B1: 2.49762	Sterimol/B2: 2.79882	Sterimol/B3: 3.94142
Sterimol/B4: 10.7428	Sterimol/L: 16.8233

Surface and Volume Properties
Accessible surface: 607.717	Positive charged surface: 315.388	Negative charged surface: 292.33	Volume: 338
Hydrophobic surface: 554.775	Hydrophilic surface: 52.942

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.