MMsINC Database Search


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MMsINC code: MMs01764323

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

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

InChI:

InChI=1/C16H20N/c1-4-14-17(5-2,6-3)15-10-13-16-11-8-7-9-12-16/h1,7-9,11-12H,5-6,14-15H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3643 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.62726	SlogP: 2.52792	Reactive groups: 0

Topological Properties
Globularity: 0.143192	Sterimol/B1: 2.37632	Sterimol/B2: 3.45806	Sterimol/B3: 4.31731
Sterimol/B4: 7.27124	Sterimol/L: 15.0203

Surface and Volume Properties
Accessible surface: 490.313	Positive charged surface: 285.892	Negative charged surface: 204.421	Volume: 261.125
Hydrophobic surface: 407.819	Hydrophilic surface: 82.494

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.