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MMsINC code: MMs02129352

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[NH2+]1CCC(CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9832 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.8793	SlogP: 1.6087	Reactive groups: 0

Topological Properties
Globularity: 0.112404	Sterimol/B1: 2.52329	Sterimol/B2: 3.64405	Sterimol/B3: 3.64416
Sterimol/B4: 6.06015	Sterimol/L: 13.0333

Surface and Volume Properties
Accessible surface: 430.546	Positive charged surface: 317.66	Negative charged surface: 109.064	Volume: 217
Hydrophobic surface: 330.738	Hydrophilic surface: 99.808

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

MMs02129353
MAYBRIDGE-ZINC00084072