MMsINC Database Search


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MMsINC code: MMs02746001

Type: Neutral
Formula: C₈H₁₂N+

SMILES:

[n+]1(C)c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.118 kcal/mol

Physical Properties
Molecular Weight: 122.191 g/mol	logS: -0.62314	SlogP: 1.48714	Reactive groups: 0

Topological Properties
Globularity: 0.0639259	Sterimol/B1: 2.5076	Sterimol/B2: 2.51273	Sterimol/B3: 3.29438
Sterimol/B4: 5.43777	Sterimol/L: 9.41941

Surface and Volume Properties
Accessible surface: 314.709	Positive charged surface: 222.014	Negative charged surface: 92.6944	Volume: 142.5
Hydrophobic surface: 283.594	Hydrophilic surface: 31.115

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.