MMsINC Database Search


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MMsINC code: MMs03495539

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CCCC(CCc1ccccc1)C

InChI:

InChI=1/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6074 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.74008	SlogP: 3.55905	Reactive groups: 0

Topological Properties
Globularity: 0.0813702	Sterimol/B1: 1.969	Sterimol/B2: 2.86262	Sterimol/B3: 4.00413
Sterimol/B4: 5.3038	Sterimol/L: 14.9684

Surface and Volume Properties
Accessible surface: 441.218	Positive charged surface: 277.368	Negative charged surface: 163.85	Volume: 214.5
Hydrophobic surface: 342.613	Hydrophilic surface: 98.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.