MMsINC Database Search


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MMsINC code: MMs03232719

Type: Neutral
Formula: C₈H₂₀NO+

SMILES:

OCC([N+](C)(C)C)C(C)C

InChI:

InChI=1/C8H20NO/c1-7(2)8(6-10)9(3,4)5/h7-8,10H,6H2,1-5H3/q+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.843 kcal/mol

Physical Properties
Molecular Weight: 146.254 g/mol	logS: 0.11374	SlogP: 0.7095	Reactive groups: 0

Topological Properties
Globularity: 0.335876	Sterimol/B1: 2.98422	Sterimol/B2: 3.60423	Sterimol/B3: 3.9786
Sterimol/B4: 4.1976	Sterimol/L: 9.59571

Surface and Volume Properties
Accessible surface: 334.119	Positive charged surface: 294.781	Negative charged surface: 39.3378	Volume: 167.75
Hydrophobic surface: 218.494	Hydrophilic surface: 115.625

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

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Ions/Tautomers related molecules: no related molecules available.