MMsINC Database Search


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MMsINC code: MMs02824287

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

Oc1c2c(ccc1CC1[NH+]3CCC(C1)CC3)cccc2

InChI:

InChI=1/C18H21NO/c20-18-15(6-5-14-3-1-2-4-17(14)18)12-16-11-13-7-9-19(16)10-8-13/h1-6,13,16,20H,7-12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6042 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.78866	SlogP: 2.15507	Reactive groups: 0

Topological Properties
Globularity: 0.121971	Sterimol/B1: 3.37697	Sterimol/B2: 4.11248	Sterimol/B3: 4.36112
Sterimol/B4: 4.76548	Sterimol/L: 14.5423

Surface and Volume Properties
Accessible surface: 500.897	Positive charged surface: 354.299	Negative charged surface: 136.361	Volume: 281.25
Hydrophobic surface: 448.688	Hydrophilic surface: 52.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02824286
PUBCHEM-ZINC01846768