MMsINC Database Search


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MMsINC code: MMs00296927

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C1N(c2ccccc2C)C(=Nc2c1cccc2)\C=C\c1cccnc1

InChI:

InChI=1/C22H17N3O/c1-16-7-2-5-11-20(16)25-21(13-12-17-8-6-14-23-15-17)24-19-10-4-3-9-18(19)22(25)26/h2-15H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.715 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.08537	SlogP: 4.79382	Reactive groups: 0

Topological Properties
Globularity: 0.102599	Sterimol/B1: 2.23449	Sterimol/B2: 4.60541	Sterimol/B3: 6.25359
Sterimol/B4: 7.41107	Sterimol/L: 16.2099

Surface and Volume Properties
Accessible surface: 589.424	Positive charged surface: 347.148	Negative charged surface: 242.276	Volume: 333.875
Hydrophobic surface: 540.072	Hydrophilic surface: 49.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.