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MMsINC code: MMs02026566

Type: Neutral
Formula: C₂₂H₃₀N₂O₄

SMILES:

O(CCOCC(O)CN1CCN(CC1)c1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C22H30N2O4/c1-26-21-8-5-9-22(16-21)28-15-14-27-18-20(25)17-23-10-12-24(13-11-23)19-6-3-2-4-7-19/h2-9,16,20,25H,10-15,17-18H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.271 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -3.19422	SlogP: 2.2737	Reactive groups: 0

Topological Properties
Globularity: 0.0233415	Sterimol/B1: 2.42729	Sterimol/B2: 2.87225	Sterimol/B3: 3.95524
Sterimol/B4: 9.04149	Sterimol/L: 21.8205

Surface and Volume Properties
Accessible surface: 728.327	Positive charged surface: 543.562	Negative charged surface: 184.765	Volume: 390
Hydrophobic surface: 655.63	Hydrophilic surface: 72.697

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

MMs02026567
IFLAB-ZINC04188906