MMsINC Database Search


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

MMsINC code: MMs00052218

Type: Neutral
Formula: C₉H₁₃IN+

SMILES:

Ic1ccc(cc1)CC([NH3+])C

InChI:

InChI=1/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0735 kcal/mol

Physical Properties
Molecular Weight: 262.114 g/mol	logS: -2.40561	SlogP: 1.46407	Reactive groups: 0

Topological Properties
Globularity: 0.135962	Sterimol/B1: 2.98526	Sterimol/B2: 3.38439	Sterimol/B3: 3.54266
Sterimol/B4: 3.83634	Sterimol/L: 13.0636

Surface and Volume Properties
Accessible surface: 393.478	Positive charged surface: 216.807	Negative charged surface: 176.67	Volume: 191.375
Hydrophobic surface: 319.115	Hydrophilic surface: 74.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs00052219
APOLLO-ZINC02390011