MMsINC Database Search


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MMsINC code: MMs01270293

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C22H21NO3/c1-25-19-11-7-10-18(14-19)15-23-22(24)20-12-5-6-13-21(20)26-16-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2698 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.16757	SlogP: 4.737	Reactive groups: 0

Topological Properties
Globularity: 0.0651483	Sterimol/B1: 2.45896	Sterimol/B2: 4.74446	Sterimol/B3: 5.79333
Sterimol/B4: 7.24761	Sterimol/L: 18.0319

Surface and Volume Properties
Accessible surface: 656.341	Positive charged surface: 414.139	Negative charged surface: 242.203	Volume: 350.25
Hydrophobic surface: 601.498	Hydrophilic surface: 54.843

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.