MMsINC Database Search


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MMsINC code: MMs02353733

Type: Neutral
Formula: C₁₅H₃₄N+

SMILES:

[NH+](CCC(CCCC)(CCC)CCC)(C)C

InChI:

InChI=1/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.694 kcal/mol

Physical Properties
Molecular Weight: 228.444 g/mol	logS: -5.14522	SlogP: 3.2978	Reactive groups: 0

Topological Properties
Globularity: 0.188775	Sterimol/B1: 2.8273	Sterimol/B2: 4.63398	Sterimol/B3: 5.90258
Sterimol/B4: 6.4832	Sterimol/L: 14.6156

Surface and Volume Properties
Accessible surface: 544.364	Positive charged surface: 456.823	Negative charged surface: 87.5412	Volume: 294.75
Hydrophobic surface: 424.09	Hydrophilic surface: 120.274

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

MMs02353734
NCID-ZINC01730869