MMsINC Database Search


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MMsINC code: MMs02301470

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[n+]1(c2c(cccc2)ccc1)CCC1CCCCC1

InChI:

InChI=1/C17H22N/c1-2-7-15(8-3-1)12-14-18-13-6-10-16-9-4-5-11-17(16)18/h4-6,9-11,13,15H,1-3,7-8,12,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9721 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -4.84608	SlogP: 4.3641	Reactive groups: 0

Topological Properties
Globularity: 0.0763453	Sterimol/B1: 2.58508	Sterimol/B2: 2.99447	Sterimol/B3: 3.67451
Sterimol/B4: 7.20421	Sterimol/L: 14.1773

Surface and Volume Properties
Accessible surface: 490.083	Positive charged surface: 342.786	Negative charged surface: 141.762	Volume: 264.25
Hydrophobic surface: 465.981	Hydrophilic surface: 24.102

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.