MMsINC Database Search


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MMsINC code: MMs02809676

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C(=O)c1cccnc1)c1ccccc1\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H18N2O4/c1-2-27-21(25)16-9-11-19(12-10-16)24-15-17-6-3-4-8-20(17)28-22(26)18-7-5-13-23-14-18/h3-15H,2H2,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.939 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.87448	SlogP: 4.2281	Reactive groups: 0

Topological Properties
Globularity: 0.040189	Sterimol/B1: 3.24326	Sterimol/B2: 3.8773	Sterimol/B3: 5.02087
Sterimol/B4: 8.52647	Sterimol/L: 18.313

Surface and Volume Properties
Accessible surface: 650.083	Positive charged surface: 410.224	Negative charged surface: 239.858	Volume: 356.875
Hydrophobic surface: 536.567	Hydrophilic surface: 113.516

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

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Ions/Tautomers related molecules: no related molecules available.