MMsINC Database Search


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MMsINC code: MMs00729612

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)COc1ccccc1

InChI:

InChI=1/C23H20N2O4/c26-22(16-29-17-7-2-1-3-8-17)20-14-25(21-11-5-4-10-19(20)21)15-23(27)24-13-18-9-6-12-28-18/h1-12,14H,13,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7658 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.41046	SlogP: 4.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0225238	Sterimol/B1: 2.94367	Sterimol/B2: 3.1721	Sterimol/B3: 3.24268
Sterimol/B4: 10.8372	Sterimol/L: 20.5366

Surface and Volume Properties
Accessible surface: 696.331	Positive charged surface: 376.127	Negative charged surface: 314.375	Volume: 372.125
Hydrophobic surface: 587.457	Hydrophilic surface: 108.874

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.