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BACHEM-ZINC04899488

MMsINC code: MMs00484938

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

OC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O6/c23-17(10-11-18(24)25)21-16(12-13-4-2-1-3-5-13)19(26)20-14-6-8-15(9-7-14)22(27)28/h1-9,16H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -4.13882	SlogP: 2.12557	Reactive groups: 0

Topological Properties
Globularity: 0.0335318	Sterimol/B1: 2.68183	Sterimol/B2: 3.11924	Sterimol/B3: 3.39994
Sterimol/B4: 8.48572	Sterimol/L: 18.9785

Surface and Volume Properties
Accessible surface: 630.635	Positive charged surface: 333.658	Negative charged surface: 296.976	Volume: 341.625
Hydrophobic surface: 388.38	Hydrophilic surface: 242.255

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484939
BACHEM-ZINC04899488