MMsINC Database Search


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MMsINC code: MMs00164586

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C22H17N3O2/c26-20(12-25-13-23-18-7-2-1-5-17(18)22(25)27)24-19-11-10-15-9-8-14-4-3-6-16(19)21(14)15/h1-7,10-11,13H,8-9,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.265 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.70185	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.0419183	Sterimol/B1: 3.15132	Sterimol/B2: 3.1879	Sterimol/B3: 4.56383
Sterimol/B4: 6.22961	Sterimol/L: 18.0819

Surface and Volume Properties
Accessible surface: 604.998	Positive charged surface: 359.505	Negative charged surface: 235.964	Volume: 336.125
Hydrophobic surface: 507.089	Hydrophilic surface: 97.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.