MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02241734

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(Cc2ccccc2)C(CCCC1C)C

InChI:

InChI=1/C14H21N/c1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4338 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.64051	SlogP: 2.2988	Reactive groups: 0

Topological Properties
Globularity: 0.24637	Sterimol/B1: 2.38523	Sterimol/B2: 2.76633	Sterimol/B3: 4.77719
Sterimol/B4: 7.40392	Sterimol/L: 11.5204

Surface and Volume Properties
Accessible surface: 432.439	Positive charged surface: 307.166	Negative charged surface: 125.273	Volume: 239.125
Hydrophobic surface: 386.604	Hydrophilic surface: 45.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02241735
NCID-ZINC01585346