MMsINC Database Search


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MMsINC code: MMs03217099

Type: Ionized
Formula: C₁₆H₂₀NO₂-

SMILES:

O=C([O-])C1CCc2c1cc(N)c(c2)C1CCCCC1

InChI:

InChI=1/C16H21NO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7,17H2,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8458 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.60526	SlogP: 2.09617	Reactive groups: 0

Topological Properties
Globularity: 0.0945972	Sterimol/B1: 3.33822	Sterimol/B2: 3.47945	Sterimol/B3: 3.89442
Sterimol/B4: 5.74228	Sterimol/L: 13.6761

Surface and Volume Properties
Accessible surface: 481.923	Positive charged surface: 336.862	Negative charged surface: 145.061	Volume: 261.25
Hydrophobic surface: 354.94	Hydrophilic surface: 126.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03217098
PUBCHEM-ZINC05161648