MMsINC Database Search


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MMsINC code: MMs03376385

Type: Ionized
Formula: C₁₃H₁₃IN+

SMILES:

Ic1cc(ccc1)-c1ccc(cc1)C[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3179 kcal/mol

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

Topological Properties
Globularity: 0.0568514	Sterimol/B1: 2.47303	Sterimol/B2: 2.81632	Sterimol/B3: 3.73973
Sterimol/B4: 6.39775	Sterimol/L: 14.0946

Surface and Volume Properties
Accessible surface: 468.352	Positive charged surface: 250.491	Negative charged surface: 214.611	Volume: 235.875
Hydrophobic surface: 389.666	Hydrophilic surface: 78.686

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:

MMs03376384
PUBCHEM-ZINC05763118