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MMsINC code: MMs01956344

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C([NH+]1CCCCC1CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)13(2)18(21)16-12-19-17-10-5-4-9-15(16)17/h4-5,9-10,12-14,19H,3,6-8,11H2,1-2H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7201 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.46353	SlogP: 2.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0831268	Sterimol/B1: 2.20615	Sterimol/B2: 2.47422	Sterimol/B3: 4.96609
Sterimol/B4: 7.42443	Sterimol/L: 15.266

Surface and Volume Properties
Accessible surface: 545.297	Positive charged surface: 368.034	Negative charged surface: 171.026	Volume: 307.5
Hydrophobic surface: 443.255	Hydrophilic surface: 102.042

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

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:

MMs01956343
IBS-ZINC05562904