MMsINC Database Search


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MMsINC code: MMs00670393

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H22N2O4/c1-3-29-21-11-7-6-10-20(21)25-23(27)18-8-4-5-9-19(18)24-22(26)16-12-14-17(28-2)15-13-16/h4-15H,3H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.68 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.75283	SlogP: 4.5985	Reactive groups: 0

Topological Properties
Globularity: 0.0546283	Sterimol/B1: 2.29589	Sterimol/B2: 5.18075	Sterimol/B3: 6.12734
Sterimol/B4: 7.52542	Sterimol/L: 17.926

Surface and Volume Properties
Accessible surface: 689.094	Positive charged surface: 439.516	Negative charged surface: 249.578	Volume: 375.25
Hydrophobic surface: 596.669	Hydrophilic surface: 92.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.