MMsINC Database Search


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MMsINC code: MMs00313363

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccc(O)cc2)ccc1

InChI:

InChI=1/C23H18N2O3/c1-28-19-6-4-5-17(15-19)25-22(14-11-16-9-12-18(26)13-10-16)24-21-8-3-2-7-20(21)23(25)27/h2-15,26H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.972 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -5.87147	SlogP: 4.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0707598	Sterimol/B1: 2.25465	Sterimol/B2: 2.43051	Sterimol/B3: 5.68287
Sterimol/B4: 11.4802	Sterimol/L: 16.6603

Surface and Volume Properties
Accessible surface: 642.763	Positive charged surface: 383.697	Negative charged surface: 259.066	Volume: 353.625
Hydrophobic surface: 539.93	Hydrophilic surface: 102.833

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.