MMsINC Database Search


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MMsINC code: MMs00281681

Type: Tautomer
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+](Cc1ccccc1)(CCC[NH3+])CC

InChI:

InChI=1/C12H20N2/c1-2-14(10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1412 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.42789	SlogP: -0.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0824478	Sterimol/B1: 2.2368	Sterimol/B2: 2.87663	Sterimol/B3: 3.66351
Sterimol/B4: 6.83057	Sterimol/L: 14.5699

Surface and Volume Properties
Accessible surface: 453.561	Positive charged surface: 356.963	Negative charged surface: 96.5984	Volume: 231.625
Hydrophobic surface: 332.927	Hydrophilic surface: 120.634

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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Parent related molecule:

MMs00281680
ASINEX-ZINC02944786