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MMsINC code: MMs00859674

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O1CCOc2c1cc(Nc1nc(nc3c1cccc3)-c1ccccc1)cc2

InChI:

InChI=1/C22H17N3O2/c1-2-6-15(7-3-1)21-24-18-9-5-4-8-17(18)22(25-21)23-16-10-11-19-20(14-16)27-13-12-26-19/h1-11,14H,12-13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.396 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -7.00126	SlogP: 4.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0311621	Sterimol/B1: 2.56449	Sterimol/B2: 3.03038	Sterimol/B3: 3.50352
Sterimol/B4: 11.522	Sterimol/L: 15.545

Surface and Volume Properties
Accessible surface: 600.575	Positive charged surface: 366.866	Negative charged surface: 222.894	Volume: 339.25
Hydrophobic surface: 539.153	Hydrophilic surface: 61.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.