MMsINC Database Search


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MMsINC code: MMs00703362

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CCNC(=O)c1ccc(cc1)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21(17-7-3-1-4-8-17)18-11-13-19(14-12-18)22(25)23-15-16-26-20-9-5-2-6-10-20/h1-14H,15-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.291 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.44854	SlogP: 3.7264	Reactive groups: 0

Topological Properties
Globularity: 0.0350098	Sterimol/B1: 2.54353	Sterimol/B2: 3.09571	Sterimol/B3: 3.8935
Sterimol/B4: 9.07782	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 641.304	Positive charged surface: 360.563	Negative charged surface: 280.74	Volume: 340.375
Hydrophobic surface: 559.359	Hydrophilic surface: 81.945

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.