MMsINC Database Search


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MMsINC code: MMs01537494

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)CCCN2C(=O)c3c4c(cccc4ccc3)C2=O)ccc1

InChI:

InChI=1/C23H20N2O4/c1-29-17-9-4-8-16(14-17)24-20(26)12-5-13-25-22(27)18-10-2-6-15-7-3-11-19(21(15)18)23(25)28/h2-4,6-11,14H,5,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8775 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.94311	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.060795	Sterimol/B1: 2.71425	Sterimol/B2: 4.36137	Sterimol/B3: 5.29613
Sterimol/B4: 5.31785	Sterimol/L: 20.7811

Surface and Volume Properties
Accessible surface: 658.289	Positive charged surface: 408.096	Negative charged surface: 239.543	Volume: 364.875
Hydrophobic surface: 544.631	Hydrophilic surface: 113.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.