MMsINC Database Search


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MMsINC code: MMs02328160

Type: Neutral
Formula: C₂₀H₃₀N₂O₂+2

SMILES:

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

InChI:

InChI=1/C20H28N2O2/c23-19-11-9-15-21(17-19)13-7-5-3-1-2-4-6-8-14-22-16-10-12-20(24)18-22/h9-12,15-18H,1-8,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1059 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -2.54624	SlogP: 4.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0223198	Sterimol/B1: 2.62509	Sterimol/B2: 2.78416	Sterimol/B3: 4.01962
Sterimol/B4: 5.34841	Sterimol/L: 23.3544

Surface and Volume Properties
Accessible surface: 690.257	Positive charged surface: 546.706	Negative charged surface: 143.551	Volume: 357.75
Hydrophobic surface: 519.855	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.