MMsINC Database Search


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MMsINC code: MMs00285218

Type: Neutral
Formula: C₂₅H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1)cc(cc2)C

InChI:

InChI=1/C25H18N2O2/c1-16-9-12-24-22(13-16)27-25(29-24)18-6-4-7-19(14-18)26-15-21-20-8-3-2-5-17(20)10-11-23(21)28/h2-15,28H,1H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.972 kcal/mol

Physical Properties
Molecular Weight: 378.431 g/mol	logS: -8.61514	SlogP: 6.41262	Reactive groups: 0

Topological Properties
Globularity: 0.0297923	Sterimol/B1: 2.94068	Sterimol/B2: 4.09023	Sterimol/B3: 4.6679
Sterimol/B4: 5.83933	Sterimol/L: 20.8974

Surface and Volume Properties
Accessible surface: 673.75	Positive charged surface: 374.991	Negative charged surface: 287.988	Volume: 369.625
Hydrophobic surface: 585.249	Hydrophilic surface: 88.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.