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MMsINC code: MMs00108605

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1[nH]c2c(c1)cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8389 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.18412	SlogP: 1.73087	Reactive groups: 0

Topological Properties
Globularity: 0.0896348	Sterimol/B1: 3.29124	Sterimol/B2: 3.34577	Sterimol/B3: 3.64935
Sterimol/B4: 4.61998	Sterimol/L: 12.8761

Surface and Volume Properties
Accessible surface: 416.975	Positive charged surface: 285.544	Negative charged surface: 126.965	Volume: 210.375
Hydrophobic surface: 315.429	Hydrophilic surface: 101.546

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

MMs00108606
ASINEX-ZINC00285201