MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03380728

Type: Ionized
Formula: C₁₃H₁₃IN+

SMILES:

Ic1ccccc1-c1cc(ccc1)C[NH3+]

InChI:

InChI=1/C13H12IN/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-8H,9,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.116 kcal/mol

Physical Properties
Molecular Weight: 310.158 g/mol	logS: -4.44331	SlogP: 2.9665	Reactive groups: 0

Topological Properties
Globularity: 0.131439	Sterimol/B1: 2.33375	Sterimol/B2: 3.83	Sterimol/B3: 4.62774
Sterimol/B4: 6.22322	Sterimol/L: 12.5376

Surface and Volume Properties
Accessible surface: 449.963	Positive charged surface: 258.938	Negative charged surface: 189.606	Volume: 234
Hydrophobic surface: 375.402	Hydrophilic surface: 74.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03380727
PUBCHEM-ZINC05768184