MMsINC Database Search


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MMsINC code: MMs00986530

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(CC(=O)N(CC=C)c1ccccc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C22H22N2O3/c1-3-14-24(17-10-6-5-7-11-17)22(26)16-27-20-15-21(25)23(4-2)19-13-9-8-12-18(19)20/h3,5-13,15H,1,4,14,16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.301 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.90949	SlogP: 3.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0451496	Sterimol/B1: 2.88424	Sterimol/B2: 3.78713	Sterimol/B3: 4.56632
Sterimol/B4: 7.57822	Sterimol/L: 17.8279

Surface and Volume Properties
Accessible surface: 644.246	Positive charged surface: 379.229	Negative charged surface: 265.017	Volume: 359.875
Hydrophobic surface: 507.063	Hydrophilic surface: 137.183

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.