MMsINC Database Search


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MMsINC code: MMs01956466

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OCC)cc1O)c1ccccc1OCC

InChI:

InChI=1/C20H20N2O4/c1-3-24-14-9-10-15(16(23)11-14)20-19(12-21-13-22-20)26-18-8-6-5-7-17(18)25-4-2/h5-13,23H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.334 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.85886	SlogP: 4.4389	Reactive groups: 0

Topological Properties
Globularity: 0.193267	Sterimol/B1: 2.91181	Sterimol/B2: 4.71353	Sterimol/B3: 5.44387
Sterimol/B4: 7.81485	Sterimol/L: 15.7317

Surface and Volume Properties
Accessible surface: 630.094	Positive charged surface: 432.306	Negative charged surface: 194.118	Volume: 339.875
Hydrophobic surface: 477.562	Hydrophilic surface: 152.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.