MMsINC Database Search


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MMsINC code: MMs00120518

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO3/c1-25-19-12-8-16(9-13-19)21(17-10-14-20(26-2)15-11-17)23-22(24)18-6-4-3-5-7-18/h3-15,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7544 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.16757	SlogP: 4.3187	Reactive groups: 0

Topological Properties
Globularity: 0.225192	Sterimol/B1: 2.13332	Sterimol/B2: 2.55481	Sterimol/B3: 6.13646
Sterimol/B4: 10.9634	Sterimol/L: 15.7204

Surface and Volume Properties
Accessible surface: 638.316	Positive charged surface: 402.963	Negative charged surface: 235.353	Volume: 348.625
Hydrophobic surface: 587.851	Hydrophilic surface: 50.465

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.