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MMsINC code: MMs00846671

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CC(CNC=1c1ccccc1)(C)C

InChI:

InChI=1/C12H16N2/c1-12(2)8-13-11(14-9-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4613 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.35554	SlogP: 0.1432	Reactive groups: 0

Topological Properties
Globularity: 0.0996196	Sterimol/B1: 3.32524	Sterimol/B2: 3.41469	Sterimol/B3: 3.78415
Sterimol/B4: 4.01207	Sterimol/L: 13.0861

Surface and Volume Properties
Accessible surface: 413.929	Positive charged surface: 296.922	Negative charged surface: 117.006	Volume: 209.625
Hydrophobic surface: 332.36	Hydrophilic surface: 81.569

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

MMs00846672
CHEMDIV-ZINC00254788