MMsINC Database Search


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MMsINC code: MMs00234534

Type: Neutral
Formula: C₁₄H₂₈N+

SMILES:

[N+]1(CCCCC1)(C(CCC=C(C)C)C)C

InChI:

InChI=1/C14H28N/c1-13(2)9-8-10-14(3)15(4)11-6-5-7-12-15/h9,14H,5-8,10-12H2,1-4H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9195 kcal/mol

Physical Properties
Molecular Weight: 210.385 g/mol	logS: -2.30703	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.121163	Sterimol/B1: 2.18276	Sterimol/B2: 2.30676	Sterimol/B3: 5.14493
Sterimol/B4: 5.53099	Sterimol/L: 14.236

Surface and Volume Properties
Accessible surface: 467.117	Positive charged surface: 364.933	Negative charged surface: 102.184	Volume: 251
Hydrophobic surface: 414.063	Hydrophilic surface: 53.054

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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Ions/Tautomers related molecules: no related molecules available.