MMsINC Database Search


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MMsINC code: MMs03250841

Type: Neutral
Formula: C₁₂H₁₈NO₂+

SMILES:

O1c2c(OCC1C[N+](C)(C)C)cccc2

InChI:

InChI=1/C12H18NO2/c1-13(2,3)8-10-9-14-11-6-4-5-7-12(11)15-10/h4-7,10H,8-9H2,1-3H3/q+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6088 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.40199	SlogP: 1.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0949671	Sterimol/B1: 1.969	Sterimol/B2: 3.79062	Sterimol/B3: 4.60744
Sterimol/B4: 4.63829	Sterimol/L: 12.9936

Surface and Volume Properties
Accessible surface: 424.985	Positive charged surface: 338.114	Negative charged surface: 86.8712	Volume: 215.375
Hydrophobic surface: 363.946	Hydrophilic surface: 61.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.