MMsINC Database Search


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MMsINC code: MMs01682368

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

O1C(=N\C(=C\c2cc(OC)c(OC(=O)c3cccnc3)cc2)\C1=O)c1cc(ccc1)C

InChI:

InChI=1/C24H18N2O5/c1-15-5-3-6-17(11-15)22-26-19(24(28)31-22)12-16-8-9-20(21(13-16)29-2)30-23(27)18-7-4-10-25-14-18/h3-14H,1-2H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.453 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -6.43723	SlogP: 3.96232	Reactive groups: 0

Topological Properties
Globularity: 0.0238438	Sterimol/B1: 3.48287	Sterimol/B2: 3.57033	Sterimol/B3: 3.87576
Sterimol/B4: 7.59596	Sterimol/L: 19.8744

Surface and Volume Properties
Accessible surface: 700.265	Positive charged surface: 436.025	Negative charged surface: 264.24	Volume: 387.125
Hydrophobic surface: 574.898	Hydrophilic surface: 125.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.