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MMsINC code: MMs02862185

Type: Neutral
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O(CC[N+](C)(C)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C12H18N2O2/c1-14(2,3)9-10-16-12(15)13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.171 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.4313	SlogP: 1.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0529881	Sterimol/B1: 1.98942	Sterimol/B2: 3.71601	Sterimol/B3: 3.95524
Sterimol/B4: 4.68619	Sterimol/L: 15.0896

Surface and Volume Properties
Accessible surface: 461.798	Positive charged surface: 358.343	Negative charged surface: 103.455	Volume: 231
Hydrophobic surface: 363.613	Hydrophilic surface: 98.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.