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MMsINC code: MMs02265623

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

O(C)c1ccc(cc1)C(C(CC)c1cc(C[NH+](C)C)c(O)cc1)CC

InChI:

InChI=1/C22H31NO2/c1-6-20(16-8-11-19(25-5)12-9-16)21(7-2)17-10-13-22(24)18(14-17)15-23(3)4/h8-14,20-21,24H,6-7,15H2,1-5H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0627 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -5.47255	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.121977	Sterimol/B1: 2.44825	Sterimol/B2: 2.86666	Sterimol/B3: 5.69678
Sterimol/B4: 8.34469	Sterimol/L: 19.0368

Surface and Volume Properties
Accessible surface: 660.453	Positive charged surface: 528.609	Negative charged surface: 131.844	Volume: 379.75
Hydrophobic surface: 528.231	Hydrophilic surface: 132.222

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:

MMs02265622
NCID-ZINC01616029