MMsINC Database Search


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MMsINC code: MMs03681560

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H26N2O6/c1-5-28-17-10-8-15(13-19(17)29-6-2)21(25)23-22-20(24)12-14-7-9-16(26-3)18(11-14)27-4/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.642 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -4.50081	SlogP: 2.50487	Reactive groups: 0

Topological Properties
Globularity: 0.0550653	Sterimol/B1: 2.56332	Sterimol/B2: 4.2398	Sterimol/B3: 5.32673
Sterimol/B4: 9.30662	Sterimol/L: 20.595

Surface and Volume Properties
Accessible surface: 744.737	Positive charged surface: 542.422	Negative charged surface: 202.316	Volume: 385.5
Hydrophobic surface: 572.291	Hydrophilic surface: 172.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.