MMsINC Database Search


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MMsINC code: MMs00233189

Type: Neutral
Formula: C₂₂H₂₉N₂+

SMILES:

[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(C)C1CCCCC1

InChI:

InChI=1/C22H28N2/c1-3-24-21-12-8-7-11-19(21)20-15-17(13-14-22(20)24)16-23(2)18-9-5-4-6-10-18/h7-8,11-15,18H,3-6,9-10,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4451 kcal/mol

Physical Properties
Molecular Weight: 321.488 g/mol	logS: -5.06088	SlogP: 4.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0458182	Sterimol/B1: 2.3849	Sterimol/B2: 2.7756	Sterimol/B3: 4.30907
Sterimol/B4: 8.40429	Sterimol/L: 17.7467

Surface and Volume Properties
Accessible surface: 614.783	Positive charged surface: 442.011	Negative charged surface: 162.891	Volume: 355.75
Hydrophobic surface: 567.482	Hydrophilic surface: 47.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00233190
ASINEX-ZINC01226461