MMsINC Database Search


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MMsINC code: MMs02291262

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)Nc1ccc(NC(OCc2ccccc2)=O)cc1

InChI:

InChI=1/C22H20N2O4/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,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7237 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.4785	SlogP: 5.7168	Reactive groups: 0

Topological Properties
Globularity: 0.018853	Sterimol/B1: 2.65109	Sterimol/B2: 3.61196	Sterimol/B3: 3.88334
Sterimol/B4: 3.99872	Sterimol/L: 24.6634

Surface and Volume Properties
Accessible surface: 701.342	Positive charged surface: 416.063	Negative charged surface: 285.279	Volume: 361.375
Hydrophobic surface: 571.946	Hydrophilic surface: 129.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.