MMsINC Database Search


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MMsINC code: MMs02263530

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1)c1ccccc1O

InChI:

InChI=1/C22H18N2O3/c1-26-18-13-11-16(12-14-18)22-21(27-20-10-6-5-9-19(20)25)15-24(23-22)17-7-3-2-4-8-17/h2-15,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.602 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.40511	SlogP: 5.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0713241	Sterimol/B1: 3.21907	Sterimol/B2: 4.55137	Sterimol/B3: 6.07838
Sterimol/B4: 7.74229	Sterimol/L: 17.0971

Surface and Volume Properties
Accessible surface: 638.552	Positive charged surface: 376.978	Negative charged surface: 261.574	Volume: 347.75
Hydrophobic surface: 559.997	Hydrophilic surface: 78.555

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: 1

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Ions/Tautomers related molecules: no related molecules available.