MMsINC Database Search


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MMsINC code: MMs02844899

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

o1nc(cc1-c1ccccc1OCC[NH+](CC)CC)C

InChI:

InChI=1/C16H22N2O2/c1-4-18(5-2)10-11-19-15-9-7-6-8-14(15)16-12-13(3)17-20-16/h6-9,12H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2491 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.3181	SlogP: 1.95352	Reactive groups: 0

Topological Properties
Globularity: 0.0791809	Sterimol/B1: 2.64094	Sterimol/B2: 3.57809	Sterimol/B3: 3.99651
Sterimol/B4: 8.31424	Sterimol/L: 13.4139

Surface and Volume Properties
Accessible surface: 519.754	Positive charged surface: 368.683	Negative charged surface: 151.07	Volume: 293
Hydrophobic surface: 457.543	Hydrophilic surface: 62.211

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:

MMs02844898
PUBCHEM-ZINC02003447