MMsINC Database Search


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MMsINC code: MMs00436078

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)COc1ccc(OC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2727 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.74178	SlogP: 4.465	Reactive groups: 0

Topological Properties
Globularity: 0.02816	Sterimol/B1: 2.01679	Sterimol/B2: 3.9547	Sterimol/B3: 3.95988
Sterimol/B4: 8.03359	Sterimol/L: 22.7848

Surface and Volume Properties
Accessible surface: 716.479	Positive charged surface: 447.303	Negative charged surface: 269.177	Volume: 371.75
Hydrophobic surface: 602.102	Hydrophilic surface: 114.377

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.