MMsINC Database Search


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MMsINC code: MMs01108875

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(O)c(cc1)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O3/c1-19(2,3)15-8-5-13(6-9-15)18(23)21-20-12-14-7-10-16(24-4)11-17(14)22/h5-12,22H,1-4H3,(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.282 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.24616	SlogP: 3.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0154996	Sterimol/B1: 2.36276	Sterimol/B2: 3.94702	Sterimol/B3: 4.08578
Sterimol/B4: 4.88455	Sterimol/L: 20.8703

Surface and Volume Properties
Accessible surface: 607.47	Positive charged surface: 403.918	Negative charged surface: 203.552	Volume: 327.125
Hydrophobic surface: 443.017	Hydrophilic surface: 164.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.