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MMsINC code: MMs02393644

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[NH+]1(CCCCC1)C\C=C/c1ccccc1

InChI:

InChI=1/C14H19N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,7-10H,2,5-6,11-13H2/p+1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.983 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.49191	SlogP: 1.7686	Reactive groups: 0

Topological Properties
Globularity: 0.17362	Sterimol/B1: 2.69834	Sterimol/B2: 3.02008	Sterimol/B3: 4.87138
Sterimol/B4: 5.28094	Sterimol/L: 12.1071

Surface and Volume Properties
Accessible surface: 451.76	Positive charged surface: 337.062	Negative charged surface: 114.698	Volume: 232.5
Hydrophobic surface: 424.065	Hydrophilic surface: 27.695

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

MMs02393645
NCID-ZINC04692017