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MMsINC code: MMs02862909

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1c2c([nH]c1)cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7805 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.0312	SlogP: 1.73087	Reactive groups: 0

Topological Properties
Globularity: 0.113749	Sterimol/B1: 2.22098	Sterimol/B2: 3.03478	Sterimol/B3: 4.30993
Sterimol/B4: 5.65232	Sterimol/L: 11.9282

Surface and Volume Properties
Accessible surface: 410.132	Positive charged surface: 281.294	Negative charged surface: 125.802	Volume: 208.5
Hydrophobic surface: 280.507	Hydrophilic surface: 129.625

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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Parent related molecule:

MMs02862908
PUBCHEM-ZINC02040858