MMsINC Database Search


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MMsINC code: MMs02788545

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3c4c(ccc3)cccc4)ccc1O)cc(cc2)C

InChI:

InChI=1/C25H18N2O3/c1-15-9-12-23-21(13-15)27-25(30-23)20-14-17(10-11-22(20)28)26-24(29)19-8-4-6-16-5-2-3-7-18(16)19/h2-14,28H,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.077 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -8.66039	SlogP: 5.91432	Reactive groups: 0

Topological Properties
Globularity: 0.026417	Sterimol/B1: 3.18969	Sterimol/B2: 3.55949	Sterimol/B3: 3.96426
Sterimol/B4: 8.5192	Sterimol/L: 18.8216

Surface and Volume Properties
Accessible surface: 673.379	Positive charged surface: 380.387	Negative charged surface: 282.313	Volume: 373.5
Hydrophobic surface: 571.317	Hydrophilic surface: 102.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.