MMsINC Database Search


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MMsINC code: MMs03552647

Type: Neutral
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CCC[n+]1c2c([nH]c1CC(C)(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C22H28N2O/c1-17-10-5-8-13-20(17)25-15-9-14-24-19-12-7-6-11-18(19)23-21(24)16-22(2,3)4/h5-8,10-13H,9,14-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4078 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.62088	SlogP: 5.08789	Reactive groups: 0

Topological Properties
Globularity: 0.103114	Sterimol/B1: 2.17053	Sterimol/B2: 5.57134	Sterimol/B3: 6.22762
Sterimol/B4: 7.01322	Sterimol/L: 16.0022

Surface and Volume Properties
Accessible surface: 643.361	Positive charged surface: 418.987	Negative charged surface: 224.373	Volume: 364.375
Hydrophobic surface: 564.67	Hydrophilic surface: 78.691

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.