MMsINC Database Search


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MMsINC code: MMs00174959

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)Cn1cc(nc1)-c1ccccc1)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C20H22N2O4/c1-24-17-8-18(25-2)10-19(9-17)26-13-16(23)11-22-12-20(21-14-22)15-6-4-3-5-7-15/h3-10,12,14,16,23H,11,13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5869 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.02123	SlogP: 3.2736	Reactive groups: 0

Topological Properties
Globularity: 0.048232	Sterimol/B1: 2.27203	Sterimol/B2: 2.41894	Sterimol/B3: 5.57589
Sterimol/B4: 6.15344	Sterimol/L: 20.3003

Surface and Volume Properties
Accessible surface: 658.837	Positive charged surface: 465.08	Negative charged surface: 193.757	Volume: 344.75
Hydrophobic surface: 570.254	Hydrophilic surface: 88.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.