MMsINC Database Search


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MMsINC code: MMs03291687

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C13H18N2O2/c1-14-6-8-15(9-7-14)13(16)11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1394 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.49774	SlogP: -0.3343	Reactive groups: 0

Topological Properties
Globularity: 0.101658	Sterimol/B1: 2.59688	Sterimol/B2: 3.07657	Sterimol/B3: 4.68939
Sterimol/B4: 5.41348	Sterimol/L: 14.4263

Surface and Volume Properties
Accessible surface: 475.347	Positive charged surface: 382.702	Negative charged surface: 92.6451	Volume: 244.5
Hydrophobic surface: 386.19	Hydrophilic surface: 89.157

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

search links for this molecule:

Parent related molecule:

MMs03291686
PUBCHEM-ZINC05510114