MMsINC Database Search


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MMsINC code: MMs02993460

Type: Ionized
Formula: C₂₂H₁₄N₂O₄-2

SMILES:

O=C([O-])c1ccc(cc1)\C=N\c1ccc(\N=C\c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C22H16N2O4/c25-21(26)17-5-1-15(2-6-17)13-23-19-9-11-20(12-10-19)24-14-16-3-7-18(8-4-16)22(27)28/h1-14H,(H,25,26)(H,27,28)/p-2/b23-13+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0664 kcal/mol

Physical Properties
Molecular Weight: 370.364 g/mol	logS: -5.69406	SlogP: 1.9148	Reactive groups: 0

Topological Properties
Globularity: 0.016436	Sterimol/B1: 2.485	Sterimol/B2: 3.61677	Sterimol/B3: 3.64675
Sterimol/B4: 5.16031	Sterimol/L: 23.5947

Surface and Volume Properties
Accessible surface: 674.941	Positive charged surface: 322.174	Negative charged surface: 352.767	Volume: 350.375
Hydrophobic surface: 467.255	Hydrophilic surface: 207.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02993459
PUBCHEM-ZINC03099682