MMsINC Database Search


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MMsINC code: MMs03639586

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(OCc1ccccc1)=O)c1c(cc2)cccc1

InChI:

InChI=1/C25H18N2O3/c28-25(29-16-17-8-2-1-3-9-17)26-21-13-7-6-12-20(21)24-27-23-19-11-5-4-10-18(19)14-15-22(23)30-24/h1-15H,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7402 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -8.62524	SlogP: 6.6631	Reactive groups: 0

Topological Properties
Globularity: 0.0264391	Sterimol/B1: 2.63747	Sterimol/B2: 3.33441	Sterimol/B3: 3.73752
Sterimol/B4: 10.8847	Sterimol/L: 17.7611

Surface and Volume Properties
Accessible surface: 696.058	Positive charged surface: 388.244	Negative charged surface: 296.711	Volume: 373.875
Hydrophobic surface: 616.326	Hydrophilic surface: 79.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.