MMsINC Database Search


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MMsINC code: MMs02315169

Type: Neutral
Formula: C₁₃H₁₆N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CCCC

InChI:

InChI=1/C13H16N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h4-8,10-11H,2-3,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2895 kcal/mol

Physical Properties
Molecular Weight: 186.278 g/mol	logS: -2.91844	SlogP: 3.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0612985	Sterimol/B1: 2.16293	Sterimol/B2: 3.66001	Sterimol/B3: 4.23697
Sterimol/B4: 4.78807	Sterimol/L: 14.3788

Surface and Volume Properties
Accessible surface: 427.773	Positive charged surface: 294.078	Negative charged surface: 123.337	Volume: 208.25
Hydrophobic surface: 372.734	Hydrophilic surface: 55.039

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.