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PUBCHEM-ZINC05841246

MMsINC code: MMs03410872

Type: Ionized
Formula: C₆H₁₆N+

SMILES:

[NH3+]CC(CCC)C

InChI:

InChI=1/C6H15N/c1-3-4-6(2)5-7/h6H,3-5,7H2,1-2H3/p+1/t6-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.73982 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 102.201 g/mol	logS: -1.0187	SlogP: 0.6645	Reactive groups: 0

Topological Properties
Globularity: 0.108021	Sterimol/B1: 2.86186	Sterimol/B2: 2.95314	Sterimol/B3: 2.96262
Sterimol/B4: 4.08554	Sterimol/L: 10.6588

Surface and Volume Properties
Accessible surface: 319.348	Positive charged surface: 271.795	Negative charged surface: 47.5524	Volume: 133.5
Hydrophobic surface: 207.258	Hydrophilic surface: 112.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03410871
PUBCHEM-ZINC05841246