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MMsINC code: MMs00917170

Type: Ionized
Formula: C₂₁H₃₄NO₂+

SMILES:

O(CC(O)C[NH+]1CC(CCC1)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H33NO2/c1-17-6-5-13-22(14-17)15-20(23)16-24-21-11-9-19(10-12-21)18-7-3-2-4-8-18/h9-12,17-18,20,23H,2-8,13-16H2,1H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9986 kcal/mol

Physical Properties
Molecular Weight: 332.508 g/mol	logS: -5.01012	SlogP: 2.7888	Reactive groups: 0

Topological Properties
Globularity: 0.0324124	Sterimol/B1: 2.39477	Sterimol/B2: 3.03692	Sterimol/B3: 4.03174
Sterimol/B4: 6.06636	Sterimol/L: 20.9606

Surface and Volume Properties
Accessible surface: 662.817	Positive charged surface: 529.971	Negative charged surface: 132.847	Volume: 363.5
Hydrophobic surface: 596.485	Hydrophilic surface: 66.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs00917169
CHEMDIV-ZINC03893487