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MMsINC code: MMs02855321

Type: Ionized
Formula: C₂₂H₃₈NO+

SMILES:

O(CC[NH+](C)C)C1(CCCCC1C(C)C)c1ccccc1C(C)C

InChI:

InChI=1/C22H37NO/c1-17(2)19-11-7-8-13-21(19)22(24-16-15-23(5)6)14-10-9-12-20(22)18(3)4/h7-8,11,13,17-18,20H,9-10,12,14-16H2,1-6H3/p+1/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2492 kcal/mol

Physical Properties
Molecular Weight: 332.552 g/mol	logS: -5.58229	SlogP: 4.3241	Reactive groups: 0

Topological Properties
Globularity: 0.411602	Sterimol/B1: 2.42719	Sterimol/B2: 3.63928	Sterimol/B3: 7.43946
Sterimol/B4: 7.69489	Sterimol/L: 12.8752

Surface and Volume Properties
Accessible surface: 566.585	Positive charged surface: 443.857	Negative charged surface: 122.728	Volume: 387.625
Hydrophobic surface: 466.679	Hydrophilic surface: 99.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02855320
PUBCHEM-ZINC02019719