MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03337136

Type: Neutral
Formula: C₈H₂₀NO+

SMILES:

O(C(C[N+](C)(C)C)C)CC

InChI:

InChI=1/C8H20NO/c1-6-10-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/q+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5948 kcal/mol

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.15511	SlogP: 1.1176	Reactive groups: 0

Topological Properties
Globularity: 0.212834	Sterimol/B1: 2.47656	Sterimol/B2: 2.88497	Sterimol/B3: 3.69002
Sterimol/B4: 6.11366	Sterimol/L: 10.483

Surface and Volume Properties
Accessible surface: 370.186	Positive charged surface: 322.471	Negative charged surface: 47.7147	Volume: 175.75
Hydrophobic surface: 272.451	Hydrophilic surface: 97.735

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.