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MMsINC code: MMs00766581

Type: Neutral
Formula: C₂₂H₃₁N₃O₃

SMILES:

O(CCOCC(O)CN1CCN(CC1)c1ncccc1)c1c(cccc1C)C

InChI:

InChI=1/C22H31N3O3/c1-18-6-5-7-19(2)22(18)28-15-14-27-17-20(26)16-24-10-12-25(13-11-24)21-8-3-4-9-23-21/h3-9,20,26H,10-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.772 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -2.5179	SlogP: 2.27694	Reactive groups: 0

Topological Properties
Globularity: 0.0396347	Sterimol/B1: 2.46986	Sterimol/B2: 3.0847	Sterimol/B3: 5.48697
Sterimol/B4: 6.6463	Sterimol/L: 21.1491

Surface and Volume Properties
Accessible surface: 715.633	Positive charged surface: 535.935	Negative charged surface: 179.698	Volume: 395.125
Hydrophobic surface: 648.902	Hydrophilic surface: 66.731

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

MMs00766582
CHEMBRIDGE-ZINC04247907