MMsINC Database Search


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MMsINC code: MMs02336002

Type: Neutral
Formula: C₁₃H₃₀N+

SMILES:

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

InChI:

InChI=1/C13H29N/c1-6-9-10-13(7-2,8-3)11-12-14(4)5/h6-12H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1848 kcal/mol

Physical Properties
Molecular Weight: 200.39 g/mol	logS: -4.11478	SlogP: 2.5176	Reactive groups: 0

Topological Properties
Globularity: 0.134793	Sterimol/B1: 2.8554	Sterimol/B2: 4.20203	Sterimol/B3: 4.39482
Sterimol/B4: 5.28159	Sterimol/L: 14.6361

Surface and Volume Properties
Accessible surface: 485.718	Positive charged surface: 408.704	Negative charged surface: 77.0142	Volume: 258.875
Hydrophobic surface: 371.64	Hydrophilic surface: 114.078

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02336003
NCID-ZINC01707989