MMsINC Database Search


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MMsINC code: MMs02339208

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[n+]1(ccccc1C)CCC

InChI:

InChI=1/C9H14N/c1-3-7-10-8-5-4-6-9(10)2/h4-6,8H,3,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5138 kcal/mol

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -0.83873	SlogP: 1.95892	Reactive groups: 0

Topological Properties
Globularity: 0.0917564	Sterimol/B1: 2.43216	Sterimol/B2: 3.01346	Sterimol/B3: 3.6853
Sterimol/B4: 4.59607	Sterimol/L: 11.0126

Surface and Volume Properties
Accessible surface: 348.189	Positive charged surface: 245.004	Negative charged surface: 103.185	Volume: 160.625
Hydrophobic surface: 299.948	Hydrophilic surface: 48.241

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.