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IBS-ZINC02289127

MMsINC code: MMs01824589

Type: Ionized
Formula: C₁₂H₂₄NO+

SMILES:

OCC#CC[NH+](CCCC)CCCC

InChI:

InChI=1/C12H23NO/c1-3-5-9-13(10-6-4-2)11-7-8-12-14/h14H,3-6,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.68 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 198.33 g/mol	logS: -2.27814	SlogP: 0.467208	Reactive groups: 0

Topological Properties
Globularity: 0.132524	Sterimol/B1: 2.33783	Sterimol/B2: 3.44974	Sterimol/B3: 3.60768
Sterimol/B4: 8.62991	Sterimol/L: 14.2756

Surface and Volume Properties
Accessible surface: 504.515	Positive charged surface: 391.102	Negative charged surface: 113.413	Volume: 240.75
Hydrophobic surface: 338.579	Hydrophilic surface: 165.936

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

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Parent related molecule:

MMs01824588
IBS-ZINC02289127