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MMsINC code: MMs03028627

Type: Ionized
Formula: C₂₂H₃₂NO₂+

SMILES:

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

InChI:

InChI=1/C22H31NO2/c1-5-23(6-2)15-16-25-22-13-9-20(10-14-22)18(4)17(3)19-7-11-21(24)12-8-19/h7-14,17-18,24H,5-6,15-16H2,1-4H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2796 kcal/mol

Physical Properties
Molecular Weight: 342.503 g/mol	logS: -5.12297	SlogP: 3.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0603973	Sterimol/B1: 2.56622	Sterimol/B2: 2.76783	Sterimol/B3: 5.26461
Sterimol/B4: 6.29796	Sterimol/L: 20.0957

Surface and Volume Properties
Accessible surface: 668.807	Positive charged surface: 473.929	Negative charged surface: 194.879	Volume: 381.625
Hydrophobic surface: 527.627	Hydrophilic surface: 141.18

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:

MMs03028626
PUBCHEM-ZINC03633920