MMsINC Database Search


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MMsINC code: MMs00764755

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)/N

InChI:

InChI=1/C23H22N2O3/c1-27-20-14-12-19(13-15-20)23(24)25-28-22(26)16-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,16H2,1H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.167 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.56446	SlogP: 4.0809	Reactive groups: 0

Topological Properties
Globularity: 0.0696884	Sterimol/B1: 3.36195	Sterimol/B2: 4.47871	Sterimol/B3: 5.67588
Sterimol/B4: 6.42136	Sterimol/L: 19.9295

Surface and Volume Properties
Accessible surface: 673.601	Positive charged surface: 422.318	Negative charged surface: 251.282	Volume: 370.125
Hydrophobic surface: 571.898	Hydrophilic surface: 101.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.