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PUBCHEM-ZINC05273562

MMsINC code: MMs03229115

Type: Ionized
Formula: C₂₀H₂₅N₄O₄+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H24N4O4/c1-13(2)18(20(26)22-15-8-10-16(11-9-15)24(27)28)23-19(25)17(21)12-14-6-4-3-5-7-14/h3-11,13,17-18H,12,21H2,1-2H3,(H,22,26)(H,23,25)/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4934 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.77686	SlogP: 1.52727	Reactive groups: 0

Topological Properties
Globularity: 0.0769835	Sterimol/B1: 2.40209	Sterimol/B2: 3.68851	Sterimol/B3: 4.07806
Sterimol/B4: 9.70399	Sterimol/L: 19.5916

Surface and Volume Properties
Accessible surface: 678.273	Positive charged surface: 384.678	Negative charged surface: 293.596	Volume: 374.75
Hydrophobic surface: 461.263	Hydrophilic surface: 217.01

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

MMs03229114
PUBCHEM-ZINC05273562