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PUBCHEM-ZINC05965193

MMsINC code: MMs03465489

Type: Ionized
Formula: C₇H₁₄N+

SMILES:

[NH+](C)(C)C1CCC=C1

InChI:

InChI=1/C7H13N/c1-8(2)7-5-3-4-6-7/h3,5,7H,4,6H2,1-2H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 112.196 g/mol	logS: -0.20239	SlogP: -0.1505	Reactive groups: 0

Topological Properties
Globularity: 0.125111	Sterimol/B1: 2.31976	Sterimol/B2: 2.59991	Sterimol/B3: 2.99275
Sterimol/B4: 5.09505	Sterimol/L: 9.1042

Surface and Volume Properties
Accessible surface: 311.793	Positive charged surface: 264.598	Negative charged surface: 47.1948	Volume: 138.25
Hydrophobic surface: 229.17	Hydrophilic surface: 82.623

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:

MMs03465488
PUBCHEM-ZINC05965193