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MMsINC code: MMs00914982

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

o1cccc1CNCC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H26N2O5/c1-4-26-21(25)20-14(2)23(3)19-8-7-16(10-18(19)20)28-13-15(24)11-22-12-17-6-5-9-27-17/h5-10,15,22,24H,4,11-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6719 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.72537	SlogP: 3.41152	Reactive groups: 0

Topological Properties
Globularity: 0.024542	Sterimol/B1: 2.11977	Sterimol/B2: 2.46906	Sterimol/B3: 4.67533
Sterimol/B4: 10.1724	Sterimol/L: 20.5516

Surface and Volume Properties
Accessible surface: 727.518	Positive charged surface: 470.37	Negative charged surface: 251.395	Volume: 379.875
Hydrophobic surface: 582.149	Hydrophilic surface: 145.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00914983
CHEMDIV-ZINC03655838