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MMsINC code: MMs02314958

Type: Ionized
Formula: C₂₂H₃₈N₂O₂+2

SMILES:

Oc1cc(C[NH+](C)C2CCCCC2)c(O)cc1C[NH+](C)C1CCCCC1

InChI:

InChI=1/C22H36N2O2/c1-23(19-9-5-3-6-10-19)15-17-13-22(26)18(14-21(17)25)16-24(2)20-11-7-4-8-12-20/h13-14,19-20,25-26H,3-12,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8406 kcal/mol

Physical Properties
Molecular Weight: 362.558 g/mol	logS: -3.29738	SlogP: 2.3254	Reactive groups: 0

Topological Properties
Globularity: 0.0482513	Sterimol/B1: 1.96914	Sterimol/B2: 3.38698	Sterimol/B3: 4.52278
Sterimol/B4: 6.60971	Sterimol/L: 20.1784

Surface and Volume Properties
Accessible surface: 666.844	Positive charged surface: 575.95	Negative charged surface: 90.8941	Volume: 392.375
Hydrophobic surface: 573.136	Hydrophilic surface: 93.708

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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Parent related molecule:

MMs02314957
NCID-ZINC01680961