MMsINC Database Search


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MMsINC code: MMs02805614

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O(CC)c1cc(ccc1OCC)CC(=[NH2+])N

InChI:

InChI=1/C12H18N2O2/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H3,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0848 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.63002	SlogP: 0.14277	Reactive groups: 1

Topological Properties
Globularity: 0.0789183	Sterimol/B1: 3.29025	Sterimol/B2: 3.32554	Sterimol/B3: 3.52873
Sterimol/B4: 7.67432	Sterimol/L: 13.7978

Surface and Volume Properties
Accessible surface: 496.407	Positive charged surface: 395.314	Negative charged surface: 101.093	Volume: 235.25
Hydrophobic surface: 324.732	Hydrophilic surface: 171.675

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

MMs02805613
PUBCHEM-ZINC01437492