MMsINC Database Search


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MMsINC code: MMs00205981

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC)c1cc(NC(=O)CC)c(OCC)cc1NC(=O)c1ccccc1OC

InChI:

InChI=1/C21H26N2O5/c1-5-20(24)22-15-12-19(28-7-3)16(13-18(15)27-6-2)23-21(25)14-10-8-9-11-17(14)26-4/h8-13H,5-7H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.311 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.57165	SlogP: 4.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0529478	Sterimol/B1: 2.46422	Sterimol/B2: 4.69286	Sterimol/B3: 6.85904
Sterimol/B4: 7.55285	Sterimol/L: 18.417

Surface and Volume Properties
Accessible surface: 708.792	Positive charged surface: 521.457	Negative charged surface: 187.334	Volume: 376.375
Hydrophobic surface: 567.312	Hydrophilic surface: 141.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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.