MMsINC Database Search


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MMsINC code: MMs02240091

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)N=C1C=CC(=NC(OCc2ccccc2)=O)C=C1

InChI:

InChI=1/C22H18N2O4/c25-21(27-15-17-7-3-1-4-8-17)23-19-11-13-20(14-12-19)24-22(26)28-16-18-9-5-2-6-10-18/h1-14H,15-16H2/b23-19-,24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8235 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.06732	SlogP: 5.2008	Reactive groups: 0

Topological Properties
Globularity: 0.100135	Sterimol/B1: 2.51291	Sterimol/B2: 3.26101	Sterimol/B3: 6.43474
Sterimol/B4: 8.27657	Sterimol/L: 19.3821

Surface and Volume Properties
Accessible surface: 680.438	Positive charged surface: 350.588	Negative charged surface: 329.85	Volume: 358.625
Hydrophobic surface: 536.325	Hydrophilic surface: 144.113

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.