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MMsINC code: MMs02855323

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)=84.3713 kcal/mol

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

Topological Properties
Globularity: 0.347851	Sterimol/B1: 4.75217	Sterimol/B2: 5.114	Sterimol/B3: 5.12904
Sterimol/B4: 6.31808	Sterimol/L: 13.696

Surface and Volume Properties
Accessible surface: 587.113	Positive charged surface: 465.572	Negative charged surface: 121.541	Volume: 388.625
Hydrophobic surface: 485.927	Hydrophilic surface: 101.186

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:

MMs02855322
PUBCHEM-ZINC02019720