MMsINC Database Search


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MMsINC code: MMs02809677

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.046 kcal/mol

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

Topological Properties
Globularity: 0.0126833	Sterimol/B1: 2.02223	Sterimol/B2: 2.72808	Sterimol/B3: 3.50284
Sterimol/B4: 6.6117	Sterimol/L: 24.4334

Surface and Volume Properties
Accessible surface: 689.768	Positive charged surface: 441.084	Negative charged surface: 248.684	Volume: 358.5
Hydrophobic surface: 565.812	Hydrophilic surface: 123.956

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.