MMsINC Database Search


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MMsINC code: MMs00903374

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

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

InChI:

InChI=1/C21H26N2O5/c1-5-10-22-20(24)15-8-6-14(7-9-15)13-23-21(25)16-11-17(26-2)19(28-4)18(12-16)27-3/h6-9,11-12H,5,10,13H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0276 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.12516	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0382391	Sterimol/B1: 2.44421	Sterimol/B2: 4.32048	Sterimol/B3: 5.27977
Sterimol/B4: 6.12626	Sterimol/L: 21.2574

Surface and Volume Properties
Accessible surface: 714.992	Positive charged surface: 533.719	Negative charged surface: 181.273	Volume: 375.75
Hydrophobic surface: 584.992	Hydrophilic surface: 130

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.