MMsINC Database Search


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MMsINC code: MMs02313332

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH+]1(CCCC1)C(Cc1ccccc1)CCC

InChI:

InChI=1/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6185 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -2.88999	SlogP: 2.07647	Reactive groups: 0

Topological Properties
Globularity: 0.177044	Sterimol/B1: 2.57308	Sterimol/B2: 3.5647	Sterimol/B3: 3.71267
Sterimol/B4: 6.73153	Sterimol/L: 13.7311

Surface and Volume Properties
Accessible surface: 474.638	Positive charged surface: 346.311	Negative charged surface: 128.327	Volume: 258.75
Hydrophobic surface: 437.734	Hydrophilic surface: 36.904

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:

Ions/Tautomers related molecules

MMs02313333
NCID-ZINC01678599