MMsINC Database Search


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MMsINC code: MMs00081751

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.12 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.16409	SlogP: 1.56911	Reactive groups: 0

Topological Properties
Globularity: 0.0566601	Sterimol/B1: 2.56404	Sterimol/B2: 2.64179	Sterimol/B3: 2.90733
Sterimol/B4: 6.85885	Sterimol/L: 11.594

Surface and Volume Properties
Accessible surface: 429.068	Positive charged surface: 311.174	Negative charged surface: 113.05	Volume: 208.875
Hydrophobic surface: 320.891	Hydrophilic surface: 108.177

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

MMs00081752
ASINEX-ZINC00141643