MMsINC Database Search


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MMsINC code: MMs00281240

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O3/c1-26-16-10-8-15(9-11-16)21-13-19(18-6-2-3-7-20(18)24-21)22(25)23-14-17-5-4-12-27-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0545 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.08458	SlogP: 4.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0266564	Sterimol/B1: 3.23281	Sterimol/B2: 3.40955	Sterimol/B3: 4.84391
Sterimol/B4: 10.7897	Sterimol/L: 14.4346

Surface and Volume Properties
Accessible surface: 643.547	Positive charged surface: 359.249	Negative charged surface: 273.227	Volume: 342.75
Hydrophobic surface: 559.725	Hydrophilic surface: 83.822

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.