MMsINC Database Search


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MMsINC code: MMs00277521

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c(ccc1COc1c2c(ccc1)cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H18N2O3/c25-22(24-14-16-5-4-12-23-13-16)21-11-10-18(27-21)15-26-20-9-3-7-17-6-1-2-8-19(17)20/h1-13H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.329 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.64142	SlogP: 4.8696	Reactive groups: 0

Topological Properties
Globularity: 0.108	Sterimol/B1: 3.04134	Sterimol/B2: 3.416	Sterimol/B3: 6.69007
Sterimol/B4: 7.87178	Sterimol/L: 16.8158

Surface and Volume Properties
Accessible surface: 662.504	Positive charged surface: 395.851	Negative charged surface: 255.581	Volume: 344.125
Hydrophobic surface: 577.238	Hydrophilic surface: 85.266

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.