MMsINC Database Search


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MMsINC code: MMs01771410

Type: Neutral
Formula: C₁₆H₂₂N₂O₂+2

SMILES:

Oc1ccc[n+](c1)CCCCCC[n+]1cc(O)ccc1

InChI:

InChI=1/C16H20N2O2/c19-15-7-5-11-17(13-15)9-3-1-2-4-10-18-12-6-8-16(20)14-18/h5-8,11-14H,1-4,9-10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4306 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -0.48536	SlogP: 2.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0313267	Sterimol/B1: 2.43584	Sterimol/B2: 2.95881	Sterimol/B3: 3.59634
Sterimol/B4: 5.3781	Sterimol/L: 18.6099

Surface and Volume Properties
Accessible surface: 569.4	Positive charged surface: 437.816	Negative charged surface: 131.584	Volume: 284.875
Hydrophobic surface: 398.998	Hydrophilic surface: 170.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.