MMsINC Database Search


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MMsINC code: MMs02347938

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[n+]1(cc(ccc1)C#N)CCCCCC

InChI:

InChI=1/C12H17N2/c1-2-3-4-5-8-14-9-6-7-12(10-13)11-14/h6-7,9,11H,2-5,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9406 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.42193	SlogP: 2.69248	Reactive groups: 0

Topological Properties
Globularity: 0.0644885	Sterimol/B1: 2.24056	Sterimol/B2: 4.1384	Sterimol/B3: 4.18995
Sterimol/B4: 4.75534	Sterimol/L: 14.8864

Surface and Volume Properties
Accessible surface: 454.253	Positive charged surface: 328.269	Negative charged surface: 125.984	Volume: 214.75
Hydrophobic surface: 320.722	Hydrophilic surface: 133.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.