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MMsINC code: MMs03408959

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O1c2c(OC1)cc1nccc(c1c2)C(O)CN(CCCC)CCCC

InChI:

InChI=1/C20H28N2O3/c1-3-5-9-22(10-6-4-2)13-18(23)15-7-8-21-17-12-20-19(11-16(15)17)24-14-25-20/h7-8,11-12,18,23H,3-6,9-10,13-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6027 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.68583	SlogP: 3.9946	Reactive groups: 0

Topological Properties
Globularity: 0.129011	Sterimol/B1: 2.49282	Sterimol/B2: 3.2436	Sterimol/B3: 5.33574
Sterimol/B4: 10.5293	Sterimol/L: 14.9738

Surface and Volume Properties
Accessible surface: 643.245	Positive charged surface: 466.831	Negative charged surface: 171.809	Volume: 352.875
Hydrophobic surface: 483.121	Hydrophilic surface: 160.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03408960
PUBCHEM-ZINC05837771