MMsINC Database Search


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MMsINC code: MMs01208804

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)c2ccccc2OC)ccc1)C

InChI:

InChI=1/C22H18N2O3/c1-14-10-11-18-20(12-14)27-22(24-18)15-6-5-7-16(13-15)23-21(25)17-8-3-4-9-19(17)26-2/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.87 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.19484	SlogP: 5.06412	Reactive groups: 0

Topological Properties
Globularity: 0.0226976	Sterimol/B1: 3.01609	Sterimol/B2: 3.47413	Sterimol/B3: 4.09048
Sterimol/B4: 8.021	Sterimol/L: 18.8224

Surface and Volume Properties
Accessible surface: 646.766	Positive charged surface: 402.76	Negative charged surface: 244.006	Volume: 344.375
Hydrophobic surface: 573.658	Hydrophilic surface: 73.108

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.