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MMsINC code: MMs02711448

Type: Neutral
Formula: C₂₂H₃₁N₃O₄

SMILES:

O1c2c(ccc(OCCN3CCN(CC3)C)c2CC)C(=O)C=C1N1CCOCC1

InChI:

InChI=1/C22H31N3O4/c1-3-17-20(28-15-10-24-8-6-23(2)7-9-24)5-4-18-19(26)16-21(29-22(17)18)25-11-13-27-14-12-25/h4-5,16H,3,6-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.414 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -3.69661	SlogP: 1.62387	Reactive groups: 1

Topological Properties
Globularity: 0.0701911	Sterimol/B1: 3.16964	Sterimol/B2: 3.60083	Sterimol/B3: 4.29009
Sterimol/B4: 7.33234	Sterimol/L: 18.027

Surface and Volume Properties
Accessible surface: 686.531	Positive charged surface: 560.832	Negative charged surface: 125.7	Volume: 397
Hydrophobic surface: 597	Hydrophilic surface: 89.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02711449
PUBCHEM-ZINC00600101