MMsINC Database Search


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MMsINC code: MMs00811068

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(CCOCC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H21NO2/c1-17(2)10-11-18-12-13-19-16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0909 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.32928	SlogP: 1.3797	Reactive groups: 0

Topological Properties
Globularity: 0.129244	Sterimol/B1: 3.1123	Sterimol/B2: 4.14669	Sterimol/B3: 5.15764
Sterimol/B4: 5.20877	Sterimol/L: 14.8576

Surface and Volume Properties
Accessible surface: 550.023	Positive charged surface: 418.132	Negative charged surface: 121.51	Volume: 281.25
Hydrophobic surface: 496.196	Hydrophilic surface: 53.827

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:

MMs00811067
CHEMBRIDGE-ZINC04913849