MMsINC Database Search


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MMsINC code: MMs02242892

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1c2cc(C(Nc3ncccc3)c3cc4OCOc4cc3)c(O)cc2OC1

InChI:

InChI=1/C20H16N2O5/c23-14-9-18-17(26-11-27-18)8-13(14)20(22-19-3-1-2-6-21-19)12-4-5-15-16(7-12)25-10-24-15/h1-9,20,23H,10-11H2,(H,21,22)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9877 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -3.31851	SlogP: 3.5416	Reactive groups: 0

Topological Properties
Globularity: 0.211662	Sterimol/B1: 2.92775	Sterimol/B2: 3.49228	Sterimol/B3: 5.2438
Sterimol/B4: 9.51741	Sterimol/L: 14.7292

Surface and Volume Properties
Accessible surface: 587.834	Positive charged surface: 391.532	Negative charged surface: 196.302	Volume: 323.75
Hydrophobic surface: 412.685	Hydrophilic surface: 175.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.