MMsINC Database Search


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MMsINC code: MMs00013903

Type: Neutral
Formula: C₈H₁₂N+

SMILES:

[n+]1(ccccc1)CCC

InChI:

InChI=1/C8H12N/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0089 kcal/mol

Physical Properties
Molecular Weight: 122.191 g/mol	logS: -0.52534	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0773287	Sterimol/B1: 2.42033	Sterimol/B2: 3.00622	Sterimol/B3: 3.62241
Sterimol/B4: 3.62308	Sterimol/L: 11.0143

Surface and Volume Properties
Accessible surface: 331.182	Positive charged surface: 243.811	Negative charged surface: 87.3714	Volume: 143.5
Hydrophobic surface: 274.224	Hydrophilic surface: 56.958

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.