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MMsINC code: MMs01958759

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(CC(O)=O)c1ccc2n3c4c(nccc4c2c1CC(C)=C)-c1c(cccc1)C3=O

InChI:

InChI=1/C24H18N2O4/c1-13(2)11-17-19(30-12-20(27)28)8-7-18-21(17)16-9-10-25-22-14-5-3-4-6-15(14)24(29)26(18)23(16)22/h3-10H,1,11-12H2,2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.908 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.597	SlogP: 4.44037	Reactive groups: 0

Topological Properties
Globularity: 0.034172	Sterimol/B1: 2.55497	Sterimol/B2: 3.52688	Sterimol/B3: 4.14956
Sterimol/B4: 6.70891	Sterimol/L: 18.405

Surface and Volume Properties
Accessible surface: 611.103	Positive charged surface: 351.608	Negative charged surface: 246.868	Volume: 365.875
Hydrophobic surface: 433.306	Hydrophilic surface: 177.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01958760
IBS-ZINC06624629