MMsINC Database Search


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MMsINC code: MMs01056023

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C20H22N2O4/c1-3-26-14-6-4-13(5-7-14)11-21-12-17-16-9-8-15(25-2)10-18(16)22-19(17)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5304 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.73347	SlogP: 4.096	Reactive groups: 0

Topological Properties
Globularity: 0.0722634	Sterimol/B1: 2.54715	Sterimol/B2: 4.14249	Sterimol/B3: 5.34022
Sterimol/B4: 8.6195	Sterimol/L: 17.9221

Surface and Volume Properties
Accessible surface: 648.809	Positive charged surface: 439.299	Negative charged surface: 204.558	Volume: 344.25
Hydrophobic surface: 474.915	Hydrophilic surface: 173.894

Pharmacophoric Properties
Hydrogen bond donors: 4	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.