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MMsINC code: MMs03058087

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC)c1cc(ccc1OCC)C([NH+]1CCNCC1)c1ccccc1C

InChI:

InChI=1/C22H30N2O2/c1-4-25-20-11-10-18(16-21(20)26-5-2)22(24-14-12-23-13-15-24)19-9-7-6-8-17(19)3/h6-11,16,22-23H,4-5,12-15H2,1-3H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.086 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.14472	SlogP: 2.46542	Reactive groups: 0

Topological Properties
Globularity: 0.319807	Sterimol/B1: 3.72521	Sterimol/B2: 4.03127	Sterimol/B3: 7.34703
Sterimol/B4: 7.40687	Sterimol/L: 15.1689

Surface and Volume Properties
Accessible surface: 668.731	Positive charged surface: 506.951	Negative charged surface: 161.78	Volume: 381.875
Hydrophobic surface: 576.409	Hydrophilic surface: 92.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03058086
PUBCHEM-ZINC03725783