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NCID-ZINC01677407

MMsINC code: MMs02312402

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

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

InChI:

InChI=1/C8H19NO/c1-7(2)5-8(6-10)9(3)4/h7-8,10H,5-6H2,1-4H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5722 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.82092	SlogP: -0.4621	Reactive groups: 0

Topological Properties
Globularity: 0.286653	Sterimol/B1: 2.86141	Sterimol/B2: 3.8995	Sterimol/B3: 4.09863
Sterimol/B4: 4.17691	Sterimol/L: 10.1478

Surface and Volume Properties
Accessible surface: 371.697	Positive charged surface: 322.226	Negative charged surface: 49.4703	Volume: 179
Hydrophobic surface: 250.461	Hydrophilic surface: 121.236

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:

MMs02312401
NCID-ZINC01677407