MMsINC Database Search


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MMsINC code: MMs01624151

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[n+]1(cc(n2CCCCCc12)-c1ccccc1)C

InChI:

InChI=1/C15H19N2/c1-16-12-14(13-8-4-2-5-9-13)17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2341 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.76891	SlogP: 3.33157	Reactive groups: 0

Topological Properties
Globularity: 0.0595452	Sterimol/B1: 2.25206	Sterimol/B2: 3.02481	Sterimol/B3: 3.24412
Sterimol/B4: 7.57143	Sterimol/L: 12.958

Surface and Volume Properties
Accessible surface: 451.595	Positive charged surface: 335.789	Negative charged surface: 115.806	Volume: 244.75
Hydrophobic surface: 400.815	Hydrophilic surface: 50.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.