MMsINC Database Search


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MMsINC code: MMs02560627

Type: Neutral
Formula: C₈H₁₂N+

SMILES:

[n+]1(ccccc1C)CC

InChI:

InChI=1/C8H12N/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6874 kcal/mol

Physical Properties
Molecular Weight: 122.191 g/mol	logS: -0.63696	SlogP: 1.56882	Reactive groups: 0

Topological Properties
Globularity: 0.127792	Sterimol/B1: 2.07825	Sterimol/B2: 3.24784	Sterimol/B3: 3.3908
Sterimol/B4: 4.93456	Sterimol/L: 9.93606

Surface and Volume Properties
Accessible surface: 320.006	Positive charged surface: 224.808	Negative charged surface: 95.1981	Volume: 140.75
Hydrophobic surface: 269.789	Hydrophilic surface: 50.217

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.