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MMsINC code: MMs02259854

Type: Ionized
Formula: C₂₀H₂₆N₂O₂+2

SMILES:

O=C(C([NH3+])CCCCC([NH3+])C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c21-17(19(23)15-9-3-1-4-10-15)13-7-8-14-18(22)20(24)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,21-22H2/p+2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6641 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.93006	SlogP: 1.5336	Reactive groups: 0

Topological Properties
Globularity: 0.119771	Sterimol/B1: 2.5337	Sterimol/B2: 3.07808	Sterimol/B3: 5.61527
Sterimol/B4: 7.11011	Sterimol/L: 17.0927

Surface and Volume Properties
Accessible surface: 632.966	Positive charged surface: 416.718	Negative charged surface: 216.248	Volume: 344.25
Hydrophobic surface: 457.415	Hydrophilic surface: 175.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs02259853
NCID-ZINC01608378