MMsINC Database Search


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MMsINC code: MMs03376559

Type: Ionized
Formula: C₁₃H₁₃IN+

SMILES:

Ic1cc(ccc1)-c1cc(ccc1)C[NH3+]

InChI:

InChI=1/C13H12IN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)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)=39.0754 kcal/mol

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

Topological Properties
Globularity: 0.0722223	Sterimol/B1: 2.44947	Sterimol/B2: 3.0095	Sterimol/B3: 3.94327
Sterimol/B4: 7.94592	Sterimol/L: 12.5007

Surface and Volume Properties
Accessible surface: 462.269	Positive charged surface: 249.178	Negative charged surface: 209.659	Volume: 236
Hydrophobic surface: 384.421	Hydrophilic surface: 77.848

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

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Parent related molecule:

MMs03376558
PUBCHEM-ZINC05763254