MMsINC Database Search


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MMsINC code: MMs03220104

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C25H20N2O3/c28-23-15-20-11-5-4-10-19(20)14-22(23)25(29)27-26-16-21-12-6-7-13-24(21)30-17-18-8-2-1-3-9-18/h1-16,28H,17H2,(H,27,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.172 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.87236	SlogP: 5.1547	Reactive groups: 0

Topological Properties
Globularity: 0.029017	Sterimol/B1: 2.37625	Sterimol/B2: 3.6164	Sterimol/B3: 3.63448
Sterimol/B4: 10.8311	Sterimol/L: 18.356

Surface and Volume Properties
Accessible surface: 663.608	Positive charged surface: 401.266	Negative charged surface: 252.666	Volume: 384.125
Hydrophobic surface: 578.12	Hydrophilic surface: 85.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.