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NCID-ZINC01669839

MMsINC code: MMs02305922

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

OCC([NH+](CC)CC)(C)C

InChI:

InChI=1/C8H19NO/c1-5-9(6-2)8(3,4)7-10/h10H,5-7H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.57034	SlogP: -0.318	Reactive groups: 0

Topological Properties
Globularity: 0.332359	Sterimol/B1: 2.50054	Sterimol/B2: 3.48256	Sterimol/B3: 3.63183
Sterimol/B4: 5.82841	Sterimol/L: 9.5799

Surface and Volume Properties
Accessible surface: 360.097	Positive charged surface: 278.847	Negative charged surface: 81.2498	Volume: 178.625
Hydrophobic surface: 235.466	Hydrophilic surface: 124.631

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:

MMs02305921
NCID-ZINC01669839