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MMsINC code: MMs02805642

Type: Ionized
Formula: C₂₀H₂₃N₂O₄+

SMILES:

O(C(=O)C1C[NH+](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/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0293 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -4.3668	SlogP: 2.2228	Reactive groups: 0

Topological Properties
Globularity: 0.115883	Sterimol/B1: 2.57837	Sterimol/B2: 2.67438	Sterimol/B3: 5.17119
Sterimol/B4: 10.6641	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 634.737	Positive charged surface: 379.212	Negative charged surface: 255.525	Volume: 347.5
Hydrophobic surface: 488.292	Hydrophilic surface: 146.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02805641
PUBCHEM-ZINC01437865