MMsINC Database Search


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MMsINC code: MMs03352083

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(/C(/n1nnc2c1cccc2)=C/c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H17N3O/c1-16-11-13-17(14-12-16)15-21(22(26)18-7-3-2-4-8-18)25-20-10-6-5-9-19(20)23-24-25/h2-15H,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.962 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.96311	SlogP: 4.62072	Reactive groups: 1

Topological Properties
Globularity: 0.131529	Sterimol/B1: 3.83782	Sterimol/B2: 4.14172	Sterimol/B3: 4.72439
Sterimol/B4: 7.87187	Sterimol/L: 15.8328

Surface and Volume Properties
Accessible surface: 588.076	Positive charged surface: 298.062	Negative charged surface: 290.013	Volume: 336.125
Hydrophobic surface: 528.339	Hydrophilic surface: 59.737

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.