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MMsINC code: MMs01653571

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(CC(O)C[NH+](Cc1ccc(cc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H25NO2/c1-17-7-9-18(10-8-17)14-23(2)15-21(24)16-25-22-12-11-19-5-3-4-6-20(19)13-22/h3-13,21,24H,14-16H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0522 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -5.22592	SlogP: 2.86922	Reactive groups: 0

Topological Properties
Globularity: 0.0371056	Sterimol/B1: 2.54949	Sterimol/B2: 2.82475	Sterimol/B3: 4.57494
Sterimol/B4: 5.86919	Sterimol/L: 21.5856

Surface and Volume Properties
Accessible surface: 660.176	Positive charged surface: 437.11	Negative charged surface: 211.72	Volume: 357.75
Hydrophobic surface: 597.923	Hydrophilic surface: 62.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01653570
ENAMINE-ZINC06083444