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MMsINC code: MMs00691104

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H26N2/c1-17-21(20-9-5-6-10-22(20)23-17)16-24-13-11-19(12-14-24)15-18-7-3-2-4-8-18/h2-10,19,23H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8905 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.60676	SlogP: 3.78029	Reactive groups: 0

Topological Properties
Globularity: 0.158037	Sterimol/B1: 2.34429	Sterimol/B2: 3.41395	Sterimol/B3: 5.85579
Sterimol/B4: 7.9097	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 610.542	Positive charged surface: 407.118	Negative charged surface: 199.437	Volume: 349.375
Hydrophobic surface: 567.67	Hydrophilic surface: 42.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00691105
CHEMBRIDGE-ZINC01227275