MMsINC Database Search


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MMsINC code: MMs01631662

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N\N=C\c1cccc(OCC)c1O

InChI:

InChI=1/C22H28N2O6/c1-5-27-17-11-9-10-15(20(17)25)14-23-24-22(26)16-12-18(28-6-2)21(30-8-4)19(13-16)29-7-3/h9-14,25H,5-8H2,1-4H3,(H,24,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.502 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -4.68656	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.0120315	Sterimol/B1: 2.88221	Sterimol/B2: 2.92294	Sterimol/B3: 4.70746
Sterimol/B4: 9.64193	Sterimol/L: 21.2187

Surface and Volume Properties
Accessible surface: 779.429	Positive charged surface: 558.911	Negative charged surface: 220.517	Volume: 406.625
Hydrophobic surface: 567.645	Hydrophilic surface: 211.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.