MMsINC Database Search


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MMsINC code: MMs00750766

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccc(NC(=O)Cc2ccccc2)cc1)C

InChI:

InChI=1/C22H18N2O2/c1-15-7-12-19-20(13-15)26-22(24-19)17-8-10-18(11-9-17)23-21(25)14-16-5-3-2-4-6-16/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)=92.0949 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.20593	SlogP: 4.98439	Reactive groups: 0

Topological Properties
Globularity: 0.0261617	Sterimol/B1: 3.63483	Sterimol/B2: 3.99019	Sterimol/B3: 4.41988
Sterimol/B4: 4.90519	Sterimol/L: 20.3437

Surface and Volume Properties
Accessible surface: 636.94	Positive charged surface: 375.81	Negative charged surface: 261.13	Volume: 334.875
Hydrophobic surface: 561.303	Hydrophilic surface: 75.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.