MMsINC Database Search


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MMsINC code: MMs02714419

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C22H21NO3/c1-25-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)23-22(24)18-10-14-20(26-2)15-11-18/h3-15,21H,1-2H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2749 kcal/mol

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

Topological Properties
Globularity: 0.128859	Sterimol/B1: 2.23187	Sterimol/B2: 4.24006	Sterimol/B3: 4.57687
Sterimol/B4: 10.6779	Sterimol/L: 16.0268

Surface and Volume Properties
Accessible surface: 628.36	Positive charged surface: 405.272	Negative charged surface: 223.088	Volume: 348.625
Hydrophobic surface: 578.58	Hydrophilic surface: 49.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.