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MMsINC code: MMs01873609

Type: Neutral
Formula: C₂₃H₂₇N₂+

SMILES:

[NH+]12CC(CCC1c1n(c3c(c1CC2)cccc3)Cc1ccccc1)C

InChI:

InChI=1/C23H26N2/c1-17-11-12-22-23-20(13-14-24(22)15-17)19-9-5-6-10-21(19)25(23)16-18-7-3-2-4-8-18/h2-10,17,22H,11-16H2,1H3/p+1/t17-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1245 kcal/mol

Physical Properties
Molecular Weight: 331.483 g/mol	logS: -4.47646	SlogP: 3.96347	Reactive groups: 0

Topological Properties
Globularity: 0.193074	Sterimol/B1: 3.45898	Sterimol/B2: 3.99071	Sterimol/B3: 4.87021
Sterimol/B4: 7.38402	Sterimol/L: 14.8616

Surface and Volume Properties
Accessible surface: 585.701	Positive charged surface: 409.248	Negative charged surface: 171.481	Volume: 358.5
Hydrophobic surface: 542.22	Hydrophilic surface: 43.481

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

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

MMs01873610
IBS-ZINC03999060