MMsINC Database Search


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MMsINC code: MMs00287374

Type: Neutral
Formula: C₁₆H₂₆N+

SMILES:

[N+]1(CCCCC1)(Cc1ccccc1)CCCC

InChI:

InChI=1/C16H26N/c1-2-3-12-17(13-8-5-9-14-17)15-16-10-6-4-7-11-16/h4,6-7,10-11H,2-3,5,8-9,12-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1411 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -2.9243	SlogP: 4.2538	Reactive groups: 0

Topological Properties
Globularity: 0.19468	Sterimol/B1: 2.46032	Sterimol/B2: 3.84867	Sterimol/B3: 3.93918
Sterimol/B4: 7.11456	Sterimol/L: 14.2695

Surface and Volume Properties
Accessible surface: 481.209	Positive charged surface: 349.442	Negative charged surface: 131.767	Volume: 266
Hydrophobic surface: 448.352	Hydrophilic surface: 32.857

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: no related molecules available.