MMsINC Database Search


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MMsINC code: MMs01328703

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C24H18N2O5/c1-15(27)16-6-4-7-17(12-16)25-23(28)14-31-24(29)19-13-21(22-10-5-11-30-22)26-20-9-3-2-8-18(19)20/h2-13H,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.455 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -6.62648	SlogP: 4.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0224328	Sterimol/B1: 2.35079	Sterimol/B2: 4.23054	Sterimol/B3: 5.1438
Sterimol/B4: 7.94626	Sterimol/L: 18.5585

Surface and Volume Properties
Accessible surface: 707.281	Positive charged surface: 384.773	Negative charged surface: 317.567	Volume: 381.375
Hydrophobic surface: 563.803	Hydrophilic surface: 143.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.