MMsINC Database Search


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MMsINC code: MMs01890004

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1c2c(OCC1CN1CC[NH+](CC1)CCC)cccc2

InChI:

InChI=1/C16H24N2O2/c1-2-7-17-8-10-18(11-9-17)12-14-13-19-15-5-3-4-6-16(15)20-14/h3-6,14H,2,7-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2725 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.08369	SlogP: 0.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0669914	Sterimol/B1: 2.54329	Sterimol/B2: 3.41269	Sterimol/B3: 4.16194
Sterimol/B4: 5.53367	Sterimol/L: 17.4

Surface and Volume Properties
Accessible surface: 556.889	Positive charged surface: 437.325	Negative charged surface: 119.564	Volume: 292.875
Hydrophobic surface: 494.4	Hydrophilic surface: 62.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01890003
IBS-ZINC04729453