MMsINC Database Search


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MMsINC code: MMs00233243

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[N+]1(CCCCC1)(CC=C)CC#Cc1ccccc1

InChI:

InChI=1/C17H22N/c1-2-13-18(14-7-4-8-15-18)16-9-12-17-10-5-3-6-11-17/h2-3,5-6,10-11H,1,4,7-8,13-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2511 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.30457	SlogP: 3.22481	Reactive groups: 0

Topological Properties
Globularity: 0.127639	Sterimol/B1: 2.097	Sterimol/B2: 3.26923	Sterimol/B3: 3.93792
Sterimol/B4: 6.45631	Sterimol/L: 14.4476

Surface and Volume Properties
Accessible surface: 481.318	Positive charged surface: 325.046	Negative charged surface: 156.272	Volume: 268.25
Hydrophobic surface: 417.905	Hydrophilic surface: 63.413

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.