MMsINC Database Search


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MMsINC code: MMs02371151

Type: Neutral
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O(CC)c1ccc(NC(=O)c2ccc[n+](c2)CCc2ccccc2)cc1

InChI:

InChI=1/C22H22N2O2/c1-2-26-21-12-10-20(11-13-21)23-22(25)19-9-6-15-24(17-19)16-14-18-7-4-3-5-8-18/h3-13,15,17H,2,14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.047 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -4.17331	SlogP: 4.13417	Reactive groups: 0

Topological Properties
Globularity: 0.0121817	Sterimol/B1: 2.74738	Sterimol/B2: 3.01943	Sterimol/B3: 3.22622
Sterimol/B4: 8.33973	Sterimol/L: 21.1343

Surface and Volume Properties
Accessible surface: 658.983	Positive charged surface: 425.119	Negative charged surface: 233.864	Volume: 356.375
Hydrophobic surface: 561.498	Hydrophilic surface: 97.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.