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MMsINC code: MMs03198144

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1cc([nH+]c(C)c1[O-])C

InChI:

InChI=1/C12H18N2O2/c1-9-7-11(12(15)10(2)13-9)8-14-3-5-16-6-4-14/h7,15H,3-6,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1592 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -0.76617	SlogP: -0.05716	Reactive groups: 0

Topological Properties
Globularity: 0.115973	Sterimol/B1: 2.38651	Sterimol/B2: 3.79716	Sterimol/B3: 3.90668
Sterimol/B4: 6.39876	Sterimol/L: 13.1771

Surface and Volume Properties
Accessible surface: 451.07	Positive charged surface: 354.982	Negative charged surface: 96.0877	Volume: 228.625
Hydrophobic surface: 381.789	Hydrophilic surface: 69.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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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Parent related molecule:

MMs03198143
PUBCHEM-ZINC05090810