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NCID-ZINC05338879

MMsINC code: MMs02452071

Type: Ionized
Formula: C₂₀H₂₀N₂O₄-2

SMILES:

O=C([O-])C(N\C(=N/C(Cc1ccccc1)C(=O)[O-])\C)Cc1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-14(21-17(19(23)24)12-15-8-4-2-5-9-15)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.967 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.03656	SlogP: -0.28326	Reactive groups: 0

Topological Properties
Globularity: 0.285751	Sterimol/B1: 2.3077	Sterimol/B2: 3.63498	Sterimol/B3: 6.42046
Sterimol/B4: 8.20203	Sterimol/L: 14.6966

Surface and Volume Properties
Accessible surface: 563.233	Positive charged surface: 296.342	Negative charged surface: 266.892	Volume: 345.125
Hydrophobic surface: 391.568	Hydrophilic surface: 171.665

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

MMs02452070
NCID-ZINC05338879