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PUBCHEM-ZINC05985955

MMsINC code: MMs03478034

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

Oc1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,16-17,24H,10-11H2,1-2H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.01435	SlogP: -0.0213	Reactive groups: 0

Topological Properties
Globularity: 0.177369	Sterimol/B1: 2.77716	Sterimol/B2: 4.79853	Sterimol/B3: 6.26158
Sterimol/B4: 6.49206	Sterimol/L: 15.1576

Surface and Volume Properties
Accessible surface: 592.359	Positive charged surface: 419.817	Negative charged surface: 172.542	Volume: 354.375
Hydrophobic surface: 370.98	Hydrophilic surface: 221.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03478029
PUBCHEM-ZINC05985955