MMsINC Database Search


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MMsINC code: MMs02981357

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H26N2O5/c1-14-5-7-15(8-6-14)13-23-19(24)9-10-22-21(25)16-11-17(26-2)20(28-4)18(12-16)27-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0276 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.97846	SlogP: 2.72352	Reactive groups: 0

Topological Properties
Globularity: 0.0218373	Sterimol/B1: 3.56519	Sterimol/B2: 3.72212	Sterimol/B3: 4.27498
Sterimol/B4: 6.23174	Sterimol/L: 21.9738

Surface and Volume Properties
Accessible surface: 731.369	Positive charged surface: 542.786	Negative charged surface: 188.584	Volume: 380.25
Hydrophobic surface: 614.638	Hydrophilic surface: 116.731

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.