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MMsINC code: MMs01079317

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]CCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C12H16N2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h4-5,7-8,14H,2-3,6,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3697 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.05247	SlogP: 1.65079	Reactive groups: 0

Topological Properties
Globularity: 0.0688462	Sterimol/B1: 2.01445	Sterimol/B2: 2.95728	Sterimol/B3: 3.04524
Sterimol/B4: 7.48204	Sterimol/L: 12.7119

Surface and Volume Properties
Accessible surface: 439.637	Positive charged surface: 326.969	Negative charged surface: 107.958	Volume: 210.25
Hydrophobic surface: 311.304	Hydrophilic surface: 128.333

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

MMs01079318
CHEMSTAR-ZINC01837472