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MMsINC code: MMs01958439

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc2n3c4c(nccc4c2c1CC(C)=C)-c1c(cccc1)C3=O

InChI:

InChI=1/C22H16N2O2/c1-12(2)11-16-18(25)8-7-17-19(16)15-9-10-23-20-13-5-3-4-6-14(13)22(26)24(17)21(15)20/h3-10,25H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4009 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.18883	SlogP: 4.68257	Reactive groups: 0

Topological Properties
Globularity: 0.0467699	Sterimol/B1: 2.40888	Sterimol/B2: 4.07251	Sterimol/B3: 5.00631
Sterimol/B4: 5.96251	Sterimol/L: 15.7376

Surface and Volume Properties
Accessible surface: 545.264	Positive charged surface: 309.702	Negative charged surface: 222.145	Volume: 321.625
Hydrophobic surface: 426.638	Hydrophilic surface: 118.626

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: 0

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Ions/Tautomers related molecules: no related molecules available.