MMsINC Database Search


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MMsINC code: MMs02123653

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(c1ccc(cc1)C(OCC)=O)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H18N2O3/c1-2-27-23(26)17-12-14-18(15-13-17)28-22-19-10-6-7-11-20(19)24-21(25-22)16-8-4-3-5-9-16/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4698 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -7.62299	SlogP: 5.2658	Reactive groups: 0

Topological Properties
Globularity: 0.0457433	Sterimol/B1: 2.31238	Sterimol/B2: 5.22233	Sterimol/B3: 5.58861
Sterimol/B4: 7.80433	Sterimol/L: 18.4233

Surface and Volume Properties
Accessible surface: 654.59	Positive charged surface: 383.941	Negative charged surface: 260.905	Volume: 357.5
Hydrophobic surface: 565.943	Hydrophilic surface: 88.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.