MMsINC Database Search


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MMsINC code: MMs03305537

Type: Ionized
Formula: C₁₃H₃₀N+

SMILES:

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

InChI:

InChI=1/C13H29N/c1-6-8-10-13(3,9-7-2)11-12-14(4)5/h6-12H2,1-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2004 kcal/mol

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

Topological Properties
Globularity: 0.143766	Sterimol/B1: 3.07784	Sterimol/B2: 3.40567	Sterimol/B3: 4.35201
Sterimol/B4: 6.41856	Sterimol/L: 14.6645

Surface and Volume Properties
Accessible surface: 496.53	Positive charged surface: 422.92	Negative charged surface: 73.6096	Volume: 258.875
Hydrophobic surface: 382.183	Hydrophilic surface: 114.347

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

search links for this molecule:

Parent related molecule:

MMs03305536
PUBCHEM-ZINC05554623