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MMsINC code: MMs03371191

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C22H27NO2/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)21-13-11-20(12-14-21)19-9-3-2-4-10-19/h2-4,9-14,18H,5-8,15-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9606 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -5.34962	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0302768	Sterimol/B1: 2.37622	Sterimol/B2: 3.55999	Sterimol/B3: 4.86966
Sterimol/B4: 5.99482	Sterimol/L: 20.9289

Surface and Volume Properties
Accessible surface: 666.118	Positive charged surface: 456.996	Negative charged surface: 204.136	Volume: 363.375
Hydrophobic surface: 596.641	Hydrophilic surface: 69.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03371190
PUBCHEM-ZINC05751916