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PUBCHEM-ZINC05133824

MMsINC code: MMs03208753

Type: Ionized
Formula: C₁₃H₂₄N+

SMILES:

[NH+]12CCCCC(CCCC1)=CCCC2

InChI:

InChI=1/C13H23N/c1-4-10-14-11-5-2-8-13(7-1)9-3-6-12-14/h7H,1-6,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 194.342 g/mol	logS: -1.55864	SlogP: 1.9457	Reactive groups: 0

Topological Properties
Globularity: 0.654599	Sterimol/B1: 3.96889	Sterimol/B2: 4.07257	Sterimol/B3: 4.54313
Sterimol/B4: 4.84065	Sterimol/L: 9.27034

Surface and Volume Properties
Accessible surface: 390.699	Positive charged surface: 336.984	Negative charged surface: 53.715	Volume: 226.5
Hydrophobic surface: 359.352	Hydrophilic surface: 31.347

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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Parent related molecule:

MMs03208752
PUBCHEM-ZINC05133824