MMsINC Database Search


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MMsINC code: MMs00640776

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c25-21(14-17-8-3-1-4-9-17)23-18-10-7-11-19(15-18)24-22(26)16-27-20-12-5-2-6-13-20/h1-13,15H,14,16H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.66 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.46315	SlogP: 3.88527	Reactive groups: 0

Topological Properties
Globularity: 0.0201832	Sterimol/B1: 2.98687	Sterimol/B2: 4.22085	Sterimol/B3: 4.46558
Sterimol/B4: 4.61898	Sterimol/L: 22.9358

Surface and Volume Properties
Accessible surface: 675.505	Positive charged surface: 403.062	Negative charged surface: 272.443	Volume: 353.5
Hydrophobic surface: 583.552	Hydrophilic surface: 91.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.