MMsINC Database Search


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MMsINC code: MMs01730814

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[NH+]1(CCCCC1CC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2/c1-2-14-7-5-6-10-18(14)12-13-11-17-16-9-4-3-8-15(13)16/h3-4,8-9,11,14,17H,2,5-7,10,12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.499 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.80497	SlogP: 2.7817	Reactive groups: 0

Topological Properties
Globularity: 0.176831	Sterimol/B1: 2.52501	Sterimol/B2: 3.23371	Sterimol/B3: 4.35296
Sterimol/B4: 7.02991	Sterimol/L: 13.0086

Surface and Volume Properties
Accessible surface: 491.408	Positive charged surface: 350.732	Negative charged surface: 137.259	Volume: 270.625
Hydrophobic surface: 417.483	Hydrophilic surface: 73.925

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

MMs01730815
IBS-ZINC00142624