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PUBCHEM-ZINC04760647

MMsINC code: MMs03167116

Type: Ionized
Formula: C₁₆H₂₁N₄O₄+

SMILES:

O=C1N(CC(=O)NC1)C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C

InChI:

InChI=1/C16H20N4O4/c1-10(16(24)20-9-13(21)18-8-14(20)22)19-15(23)12(17)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)/p+1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5363 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -2.36196	SlogP: -2.17073	Reactive groups: 0

Topological Properties
Globularity: 0.0809302	Sterimol/B1: 2.39699	Sterimol/B2: 2.52796	Sterimol/B3: 4.9473
Sterimol/B4: 7.81693	Sterimol/L: 16.7928

Surface and Volume Properties
Accessible surface: 593.021	Positive charged surface: 388.287	Negative charged surface: 204.735	Volume: 314.125
Hydrophobic surface: 335.164	Hydrophilic surface: 257.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03167115
PUBCHEM-ZINC04760647