MMsINC Database Search


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MMsINC code: MMs00265855

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

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

InChI:

InChI=1/C17H20N/c1-2-13-18(14-7-4-8-15-18)16-9-12-17-10-5-3-6-11-17/h1,3,5-6,10-11H,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)=49.1644 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.72699	SlogP: 2.67202	Reactive groups: 0

Topological Properties
Globularity: 0.131419	Sterimol/B1: 2.38834	Sterimol/B2: 3.71695	Sterimol/B3: 3.86777
Sterimol/B4: 8.24838	Sterimol/L: 14.4783

Surface and Volume Properties
Accessible surface: 498.247	Positive charged surface: 309.271	Negative charged surface: 188.976	Volume: 266.625
Hydrophobic surface: 458.66	Hydrophilic surface: 39.587

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.