MMsINC Database Search


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MMsINC code: MMs01244008

Type: Neutral
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(CCCC)c1ccc(cc1)C(=O)C[n+]1c2c(n(C)c1CC)cccc2

InChI:

InChI=1/C22H27N2O2/c1-4-6-15-26-18-13-11-17(12-14-18)21(25)16-24-20-10-8-7-9-19(20)23(3)22(24)5-2/h7-14H,4-6,15-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5615 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.9561	SlogP: 4.71557	Reactive groups: 0

Topological Properties
Globularity: 0.0450056	Sterimol/B1: 2.51273	Sterimol/B2: 5.27964	Sterimol/B3: 5.67024
Sterimol/B4: 5.8173	Sterimol/L: 19.9331

Surface and Volume Properties
Accessible surface: 663.681	Positive charged surface: 452.491	Negative charged surface: 211.19	Volume: 367.875
Hydrophobic surface: 557.346	Hydrophilic surface: 106.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.