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MMsINC code: MMs03024557

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)C)C1CCC[NH+](C)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-16(23)24-19-14-9-15-22(2)21(19)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,9,14-15H2,1-2H3/p+1/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2276 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -3.90378	SlogP: 2.4273	Reactive groups: 0

Topological Properties
Globularity: 0.29926	Sterimol/B1: 2.0975	Sterimol/B2: 5.8787	Sterimol/B3: 6.41125
Sterimol/B4: 6.58536	Sterimol/L: 13.6354

Surface and Volume Properties
Accessible surface: 568.743	Positive charged surface: 387.687	Negative charged surface: 181.056	Volume: 342.25
Hydrophobic surface: 513.193	Hydrophilic surface: 55.55

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:

MMs03024556
PUBCHEM-ZINC03622150