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MMsINC code: MMs02026564

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.394 kcal/mol

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

Topological Properties
Globularity: 0.0481411	Sterimol/B1: 2.19368	Sterimol/B2: 2.49475	Sterimol/B3: 5.14368
Sterimol/B4: 8.2506	Sterimol/L: 21.8768

Surface and Volume Properties
Accessible surface: 725.928	Positive charged surface: 543.009	Negative charged surface: 182.92	Volume: 388.25
Hydrophobic surface: 652.362	Hydrophilic surface: 73.566

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

MMs02026565
IFLAB-ZINC04188893