MMsINC Database Search


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MMsINC code: MMs00013948

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[n+]1(ccccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.903 kcal/mol

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.04056	SlogP: 2.0406	Reactive groups: 0

Topological Properties
Globularity: 0.093922	Sterimol/B1: 2.09665	Sterimol/B2: 3.62233	Sterimol/B3: 3.62239
Sterimol/B4: 3.87628	Sterimol/L: 12.3301

Surface and Volume Properties
Accessible surface: 359.944	Positive charged surface: 269.229	Negative charged surface: 90.7152	Volume: 161.125
Hydrophobic surface: 303.69	Hydrophilic surface: 56.254

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.