MMsINC Database Search


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MMsINC code: MMs00162678

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)cc1

InChI:

InChI=1/C20H22N2O3/c1-3-25-17-10-8-16(9-11-17)21-20(24)15-12-19(23)22(13-15)18-7-5-4-6-14(18)2/h4-11,15H,3,12-13H2,1-2H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9696 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.80271	SlogP: 3.38532	Reactive groups: 0

Topological Properties
Globularity: 0.0412724	Sterimol/B1: 3.693	Sterimol/B2: 3.74777	Sterimol/B3: 3.97225
Sterimol/B4: 4.78097	Sterimol/L: 20.5409

Surface and Volume Properties
Accessible surface: 625.216	Positive charged surface: 392.225	Negative charged surface: 232.99	Volume: 335.5
Hydrophobic surface: 522.849	Hydrophilic surface: 102.367

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.