MMsINC Database Search


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MMsINC code: MMs00293621

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C22H16N2O2/c25-18-10-6-9-17(15-18)24-21(14-13-16-7-2-1-3-8-16)23-20-12-5-4-11-19(20)22(24)26/h1-15,25H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.611 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.82109	SlogP: 4.796	Reactive groups: 0

Topological Properties
Globularity: 0.0645668	Sterimol/B1: 3.59926	Sterimol/B2: 3.84975	Sterimol/B3: 3.91302
Sterimol/B4: 8.5923	Sterimol/L: 16.2381

Surface and Volume Properties
Accessible surface: 599.152	Positive charged surface: 322.824	Negative charged surface: 276.328	Volume: 332
Hydrophobic surface: 507.14	Hydrophilic surface: 92.012

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.