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MMsINC code: MMs00443774

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1c2c([nH]c1)c(ccc2)C)C

InChI:

InChI=1/C12H16N2/c1-8-4-3-5-11-10(6-9(2)13)7-14-12(8)11/h3-5,7,9,14H,6,13H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8538 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.86446	SlogP: 1.64919	Reactive groups: 0

Topological Properties
Globularity: 0.0862681	Sterimol/B1: 3.14029	Sterimol/B2: 3.53746	Sterimol/B3: 3.54422
Sterimol/B4: 5.59733	Sterimol/L: 12.6027

Surface and Volume Properties
Accessible surface: 415.846	Positive charged surface: 291.766	Negative charged surface: 120.719	Volume: 209.5
Hydrophobic surface: 307.011	Hydrophilic surface: 108.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00443775
ASINEX-ZINC06679767