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MMsINC code: MMs01302424

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[nH+]1c2c(n(c1)C1CCCCC1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h4-5,8-11H,1-3,6-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0782 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -3.14534	SlogP: 3.0561	Reactive groups: 0

Topological Properties
Globularity: 0.118657	Sterimol/B1: 3.5506	Sterimol/B2: 3.63667	Sterimol/B3: 3.63862
Sterimol/B4: 5.02132	Sterimol/L: 13.2065

Surface and Volume Properties
Accessible surface: 426.739	Positive charged surface: 323.135	Negative charged surface: 103.604	Volume: 217.625
Hydrophobic surface: 365.928	Hydrophilic surface: 60.811

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

MMs01302425
ENAMINE-ZINC03194417