MMsINC Database Search


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MMsINC code: MMs01344101

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1ccc(N(C)C)cc1)=O

InChI:

InChI=1/C21H26N2O6/c1-23(2)16-8-6-15(7-9-16)22-19(24)13-29-20(25)12-14-10-17(26-3)21(28-5)18(11-14)27-4/h6-11H,12-13H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.364 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -3.90306	SlogP: 2.50277	Reactive groups: 1

Topological Properties
Globularity: 0.0277302	Sterimol/B1: 2.47283	Sterimol/B2: 4.64714	Sterimol/B3: 5.03869
Sterimol/B4: 7.05789	Sterimol/L: 23.0049

Surface and Volume Properties
Accessible surface: 727.482	Positive charged surface: 592.989	Negative charged surface: 134.493	Volume: 387.5
Hydrophobic surface: 623.949	Hydrophilic surface: 103.533

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.