MMsINC Database Search


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MMsINC code: MMs03019007

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C13H14N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2276 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -2.74995	SlogP: 2.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0298123	Sterimol/B1: 2.02896	Sterimol/B2: 3.4237	Sterimol/B3: 3.63085
Sterimol/B4: 3.63359	Sterimol/L: 14.1847

Surface and Volume Properties
Accessible surface: 410.712	Positive charged surface: 257.189	Negative charged surface: 143.166	Volume: 202.625
Hydrophobic surface: 352.47	Hydrophilic surface: 58.242

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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Ions/Tautomers related molecules: no related molecules available.