MMsINC Database Search


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MMsINC code: MMs00665768

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-28-20-13-12-17(14-21(20)29-2)22(26)25-19-11-7-6-10-18(19)23(27)24-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.714 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.36966	SlogP: 4.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0423143	Sterimol/B1: 2.19079	Sterimol/B2: 2.75542	Sterimol/B3: 4.61825
Sterimol/B4: 10.9911	Sterimol/L: 19.7108

Surface and Volume Properties
Accessible surface: 693.706	Positive charged surface: 459.291	Negative charged surface: 234.415	Volume: 374.375
Hydrophobic surface: 608.569	Hydrophilic surface: 85.137

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.