MMsINC Database Search


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MMsINC code: MMs02839309

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[N+](C(CCc1ccccc1)C)(C)(C)C

InChI:

InChI=1/C13H22N/c1-12(14(2,3)4)10-11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4779 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -1.7164	SlogP: 2.71387	Reactive groups: 0

Topological Properties
Globularity: 0.128038	Sterimol/B1: 1.969	Sterimol/B2: 2.70352	Sterimol/B3: 4.49497
Sterimol/B4: 5.53422	Sterimol/L: 13.398

Surface and Volume Properties
Accessible surface: 436.884	Positive charged surface: 328.43	Negative charged surface: 108.454	Volume: 227.5
Hydrophobic surface: 370.587	Hydrophilic surface: 66.297

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.