MMsINC Database Search


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MMsINC code: MMs00008793

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[N+](Cc1ccccc1)(CC)(CC)CC

InChI:

InChI=1/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5726 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.10758	SlogP: 3.3295	Reactive groups: 0

Topological Properties
Globularity: 0.145282	Sterimol/B1: 2.52128	Sterimol/B2: 3.81269	Sterimol/B3: 4.82258
Sterimol/B4: 4.82419	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 403.215	Positive charged surface: 273.724	Negative charged surface: 129.491	Volume: 222.625
Hydrophobic surface: 325.179	Hydrophilic surface: 78.036

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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Ions/Tautomers related molecules: no related molecules available.