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MMsINC code: MMs00122693

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[nH+]1c2c(n(CC=C)c1C(C)C)cccc2

InChI:

InChI=1/C13H16N2/c1-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)3/h4-8,10H,1,9H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5687 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.56626	SlogP: 3.0312	Reactive groups: 0

Topological Properties
Globularity: 0.152604	Sterimol/B1: 2.29163	Sterimol/B2: 4.58	Sterimol/B3: 4.91373
Sterimol/B4: 6.19782	Sterimol/L: 11.7991

Surface and Volume Properties
Accessible surface: 437.932	Positive charged surface: 286.326	Negative charged surface: 151.606	Volume: 225.625
Hydrophobic surface: 319.216	Hydrophilic surface: 118.716

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

MMs00122694
ASINEX-ZINC00351175