MMsINC Database Search


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MMsINC code: MMs00436076

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc3OCCOc3cc1)cccc2

InChI:

InChI=1/C23H18N2O4/c26-22(17-9-10-20-21(13-17)28-12-11-27-20)24-14-15-5-7-16(8-6-15)23-25-18-3-1-2-4-19(18)29-23/h1-10,13H,11-12,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2039 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.86418	SlogP: 4.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0343143	Sterimol/B1: 2.81033	Sterimol/B2: 3.27081	Sterimol/B3: 4.64164
Sterimol/B4: 6.19271	Sterimol/L: 22.0725

Surface and Volume Properties
Accessible surface: 678.938	Positive charged surface: 418.405	Negative charged surface: 260.533	Volume: 358.875
Hydrophobic surface: 571.663	Hydrophilic surface: 107.275

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.