MMsINC Database Search


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MMsINC code: MMs00408021

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]Cc1cc(cc2c1[nH]c(C)c2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4462 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.26309	SlogP: 2.10146	Reactive groups: 0

Topological Properties
Globularity: 0.0638267	Sterimol/B1: 2.28597	Sterimol/B2: 2.62914	Sterimol/B3: 2.78559
Sterimol/B4: 7.76124	Sterimol/L: 10.7905

Surface and Volume Properties
Accessible surface: 424.221	Positive charged surface: 305.527	Negative charged surface: 113.767	Volume: 209.25
Hydrophobic surface: 325.958	Hydrophilic surface: 98.263

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

MMs00408022
ASINEX-ZINC04943460