MMsINC Database Search


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MMsINC code: MMs01441701

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)NCc2ccccc2)c1C

InChI:

InChI=1/C21H22N2O3/c1-15-20(16(2)26-23-15)14-25-19-10-8-17(9-11-19)12-21(24)22-13-18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8043 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.45179	SlogP: 4.26211	Reactive groups: 0

Topological Properties
Globularity: 0.0411316	Sterimol/B1: 2.00685	Sterimol/B2: 3.37789	Sterimol/B3: 4.50757
Sterimol/B4: 7.17558	Sterimol/L: 21.3203

Surface and Volume Properties
Accessible surface: 660.25	Positive charged surface: 394.824	Negative charged surface: 265.425	Volume: 352
Hydrophobic surface: 579.331	Hydrophilic surface: 80.919

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.