MMsINC Database Search


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MMsINC code: MMs00075405

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C22H18N2O2/c1-26-18-11-7-10-17(15-18)24-21(14-16-8-3-2-4-9-16)23-20-13-6-5-12-19(20)22(24)25/h2-13,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.594 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.78907	SlogP: 4.62827	Reactive groups: 0

Topological Properties
Globularity: 0.128716	Sterimol/B1: 2.4982	Sterimol/B2: 5.57147	Sterimol/B3: 5.67409
Sterimol/B4: 7.20358	Sterimol/L: 14.6449

Surface and Volume Properties
Accessible surface: 601.661	Positive charged surface: 374.595	Negative charged surface: 227.065	Volume: 335.75
Hydrophobic surface: 557.763	Hydrophilic surface: 43.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.