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MMsINC code: MMs03781878

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

o1nc(c2c1cc(OC)cc2)CCC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-25-19-8-9-20-21(23-26-22(20)15-19)10-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17H,7,10-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6246 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.58812	SlogP: 3.53047	Reactive groups: 0

Topological Properties
Globularity: 0.0524991	Sterimol/B1: 2.74704	Sterimol/B2: 3.08216	Sterimol/B3: 4.34573
Sterimol/B4: 7.56611	Sterimol/L: 18.7912

Surface and Volume Properties
Accessible surface: 658.52	Positive charged surface: 462.698	Negative charged surface: 191.005	Volume: 365.875
Hydrophobic surface: 604.278	Hydrophilic surface: 54.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03781877
PUBCHEM-ZINC06523813