MMsINC Database Search


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MMsINC code: MMs01512945

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1C(=N\C(=C\c2cc(OC)c(OC(=O)c3cccnc3)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C23H16N2O5/c1-28-20-13-15(9-10-19(20)29-22(26)17-8-5-11-24-14-17)12-18-23(27)30-21(25-18)16-6-3-2-4-7-16/h2-14H,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.888 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -5.96331	SlogP: 3.6539	Reactive groups: 0

Topological Properties
Globularity: 0.0272424	Sterimol/B1: 2.08456	Sterimol/B2: 2.44391	Sterimol/B3: 4.64635
Sterimol/B4: 7.33611	Sterimol/L: 22.5084

Surface and Volume Properties
Accessible surface: 680.97	Positive charged surface: 432.674	Negative charged surface: 248.297	Volume: 366.375
Hydrophobic surface: 563.258	Hydrophilic surface: 117.712

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.