MMsINC Database Search


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MMsINC code: MMs02404875

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CCCCC1C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N/c1-17-10-8-9-15-21(17)20(19-13-6-3-7-14-19)16-18-11-4-2-5-12-18/h2-7,11-14,17,20H,8-10,15-16H2,1H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6854 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.14267	SlogP: 3.52317	Reactive groups: 0

Topological Properties
Globularity: 0.304035	Sterimol/B1: 2.24729	Sterimol/B2: 5.14472	Sterimol/B3: 5.20745
Sterimol/B4: 6.07266	Sterimol/L: 14.5066

Surface and Volume Properties
Accessible surface: 532.421	Positive charged surface: 351.885	Negative charged surface: 180.536	Volume: 317.875
Hydrophobic surface: 513.165	Hydrophilic surface: 19.256

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02404876
NCID-ZINC04777659