MMsINC Database Search


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MMsINC code: MMs02237007

Type: Neutral
Formula: C₁₈H₂₅IN+

SMILES:

ICCCCCCCC[n+]1cc2c(cc1C)cccc2

InChI:

InChI=1/C18H25IN/c1-16-14-17-10-6-7-11-18(17)15-20(16)13-9-5-3-2-4-8-12-19/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6935 kcal/mol

Physical Properties
Molecular Weight: 382.309 g/mol	logS: -5.83342	SlogP: 5.47772	Reactive groups: 1

Topological Properties
Globularity: 0.0444098	Sterimol/B1: 2.38374	Sterimol/B2: 3.36157	Sterimol/B3: 3.43149
Sterimol/B4: 7.00234	Sterimol/L: 21.0445

Surface and Volume Properties
Accessible surface: 610.841	Positive charged surface: 374.94	Negative charged surface: 225.694	Volume: 326.75
Hydrophobic surface: 587.879	Hydrophilic surface: 22.962

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.