MMsINC Database Search


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MMsINC code: MMs03785436

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H15N3O2/c23-14-19-18(21-7-4-12-26-21)13-20(25-22(19)24)15-8-10-17(11-9-15)27-16-5-2-1-3-6-16/h1-13H,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9043 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -6.68153	SlogP: 5.25478	Reactive groups: 0

Topological Properties
Globularity: 0.0566814	Sterimol/B1: 2.72725	Sterimol/B2: 4.61551	Sterimol/B3: 4.98415
Sterimol/B4: 6.37046	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 619.258	Positive charged surface: 322.894	Negative charged surface: 291.327	Volume: 338.875
Hydrophobic surface: 471.6	Hydrophilic surface: 147.658

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.