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NCID-ZINC01593267

MMsINC code: MMs02247599

Type: Neutral
Formula: C₈H₁₈N+

SMILES:

[NH+]1(CCCCCCC1)C

InChI:

InChI=1/C8H17N/c1-9-7-5-3-2-4-6-8-9/h2-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3783 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.239 g/mol	logS: -0.93518	SlogP: 0.4652	Reactive groups: 0

Topological Properties
Globularity: 0.29236	Sterimol/B1: 2.59373	Sterimol/B2: 3.82528	Sterimol/B3: 4.08811
Sterimol/B4: 4.28705	Sterimol/L: 9.10148

Surface and Volume Properties
Accessible surface: 330.203	Positive charged surface: 299.575	Negative charged surface: 30.6272	Volume: 157.25
Hydrophobic surface: 296.38	Hydrophilic surface: 33.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02247600
NCID-ZINC01593267