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MMsINC code: MMs00783232

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(CC)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-2-26-21-12-6-11-20(18-21)22(25)24-16-14-23(15-17-24)13-7-10-19-8-4-3-5-9-19/h3-12,18H,2,13-17H2,1H3/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9254 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.09867	SlogP: 2.1394	Reactive groups: 0

Topological Properties
Globularity: 0.05149	Sterimol/B1: 2.10975	Sterimol/B2: 3.40723	Sterimol/B3: 4.37509
Sterimol/B4: 8.29437	Sterimol/L: 20.3621

Surface and Volume Properties
Accessible surface: 685.691	Positive charged surface: 476.057	Negative charged surface: 209.635	Volume: 371.875
Hydrophobic surface: 593.648	Hydrophilic surface: 92.043

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:

MMs00783231
CHEMBRIDGE-ZINC04749425