MMsINC Database Search


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MMsINC code: MMs03382631

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

OCC1CCC[NH+](C1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C18H27NO/c20-14-16-10-7-13-19(17-11-5-2-6-12-17)18(16)15-8-3-1-4-9-15/h1,3-4,8-9,16-18,20H,2,5-7,10-14H2/p+1/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0806 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -3.12925	SlogP: 2.4431	Reactive groups: 0

Topological Properties
Globularity: 0.219141	Sterimol/B1: 2.55538	Sterimol/B2: 3.5487	Sterimol/B3: 4.36232
Sterimol/B4: 9.6501	Sterimol/L: 13.4228

Surface and Volume Properties
Accessible surface: 513.641	Positive charged surface: 392.615	Negative charged surface: 121.026	Volume: 307.25
Hydrophobic surface: 462.969	Hydrophilic surface: 50.672

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:

MMs03382630
PUBCHEM-ZINC05775278