MMsINC Database Search


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MMsINC code: MMs02368574

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[n+]1(ccccc1Cc1ccccc1)CCCC

InChI:

InChI=1/C16H20N/c1-2-3-12-17-13-8-7-11-16(17)14-15-9-5-4-6-10-15/h4-11,13H,2-3,12,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1047 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.99641	SlogP: 3.63137	Reactive groups: 0

Topological Properties
Globularity: 0.142785	Sterimol/B1: 2.96607	Sterimol/B2: 3.20043	Sterimol/B3: 4.11114
Sterimol/B4: 7.35748	Sterimol/L: 13.3109

Surface and Volume Properties
Accessible surface: 480.341	Positive charged surface: 315.15	Negative charged surface: 165.192	Volume: 255
Hydrophobic surface: 436.227	Hydrophilic surface: 44.114

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.