MMsINC Database Search


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MMsINC code: MMs00722326

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(c1ccccc1OC)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C21H19NO3/c1-24-19-9-5-6-10-20(19)25-18-13-11-17(12-14-18)22-21(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.241 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.24943	SlogP: 4.66867	Reactive groups: 0

Topological Properties
Globularity: 0.0692182	Sterimol/B1: 2.24765	Sterimol/B2: 2.96451	Sterimol/B3: 5.357
Sterimol/B4: 5.54237	Sterimol/L: 18.596

Surface and Volume Properties
Accessible surface: 628.588	Positive charged surface: 397.715	Negative charged surface: 230.872	Volume: 329.75
Hydrophobic surface: 583.004	Hydrophilic surface: 45.584

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.