MMsINC Database Search


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MMsINC code: MMs02377115

Type: Neutral
Formula: C₁₃H₂₁IN+

SMILES:

IC(C([n+]1ccccc1)(C)C)CCCC

InChI:

InChI=1/C13H21IN/c1-4-5-9-12(14)13(2,3)15-10-7-6-8-11-15/h6-8,10-12H,4-5,9H2,1-3H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9057 kcal/mol

Physical Properties
Molecular Weight: 318.222 g/mol	logS: -4.01847	SlogP: 4.4344	Reactive groups: 0

Topological Properties
Globularity: 0.118975	Sterimol/B1: 3.38829	Sterimol/B2: 4.1225	Sterimol/B3: 4.29323
Sterimol/B4: 4.92327	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 472.414	Positive charged surface: 288.963	Negative charged surface: 183.451	Volume: 256.625
Hydrophobic surface: 404.262	Hydrophilic surface: 68.152

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

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Ions/Tautomers related molecules: no related molecules available.