MMsINC Database Search


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MMsINC code: MMs00625108

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)CNC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2884 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.47498	SlogP: 3.8447	Reactive groups: 1

Topological Properties
Globularity: 0.0932872	Sterimol/B1: 2.12776	Sterimol/B2: 3.68263	Sterimol/B3: 4.61815
Sterimol/B4: 8.94907	Sterimol/L: 17.7779

Surface and Volume Properties
Accessible surface: 638.978	Positive charged surface: 344.379	Negative charged surface: 294.599	Volume: 344.625
Hydrophobic surface: 562.51	Hydrophilic surface: 76.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.