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PUBCHEM-ZINC05599264

MMsINC code: MMs03319266

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

OCC([NH2+]C(CC)C)(C)C

InChI:

InChI=1/C8H19NO/c1-5-7(2)9-8(3,4)6-10/h7,9-10H,5-6H2,1-4H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7638 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.64116	SlogP: 0.1192	Reactive groups: 0

Topological Properties
Globularity: 0.273596	Sterimol/B1: 2.03587	Sterimol/B2: 3.27707	Sterimol/B3: 3.43118
Sterimol/B4: 5.94449	Sterimol/L: 9.57245

Surface and Volume Properties
Accessible surface: 364.39	Positive charged surface: 277.595	Negative charged surface: 86.7952	Volume: 177.25
Hydrophobic surface: 238.045	Hydrophilic surface: 126.345

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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Parent related molecule:

MMs03319265
PUBCHEM-ZINC05599264