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MMsINC code: MMs02805641

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)C1CN(CC1c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)CC

InChI:

InChI=1/C20H22N2O4/c1-2-26-20(23)19-14-21(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(11-9-16)22(24)25/h3-11,18-19H,2,12-14H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8782 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.39119	SlogP: 3.6399	Reactive groups: 0

Topological Properties
Globularity: 0.126399	Sterimol/B1: 2.53347	Sterimol/B2: 3.10798	Sterimol/B3: 5.00767
Sterimol/B4: 10.4658	Sterimol/L: 16.8513

Surface and Volume Properties
Accessible surface: 638.631	Positive charged surface: 376.744	Negative charged surface: 261.887	Volume: 342.75
Hydrophobic surface: 501.202	Hydrophilic surface: 137.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02805642
PUBCHEM-ZINC01437865