MMsINC Database Search


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MMsINC code: MMs02327365

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

OCc1c([O-])c([nH+]cc1C[NH+]1CCCC1)C

InChI:

InChI=1/C12H18N2O2/c1-9-12(16)11(8-15)10(6-13-9)7-14-4-2-3-5-14/h6,15-16H,2-5,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3435 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -0.4847	SlogP: 0.15672	Reactive groups: 0

Topological Properties
Globularity: 0.117178	Sterimol/B1: 2.98683	Sterimol/B2: 3.31224	Sterimol/B3: 4.1391
Sterimol/B4: 5.05538	Sterimol/L: 13.4489

Surface and Volume Properties
Accessible surface: 443.367	Positive charged surface: 354.775	Negative charged surface: 88.5918	Volume: 227.875
Hydrophobic surface: 317.907	Hydrophilic surface: 125.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02327364
NCID-ZINC01696632