MMsINC Database Search


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MMsINC code: MMs00548731

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1c(c/2c(nc1C)CC(C\C\2=N\O)(C)C)-c1ccccc1)CC

InChI:

InChI=1/C21H24N2O3/c1-5-26-20(24)17-13(2)22-15-11-21(3,4)12-16(23-25)19(15)18(17)14-9-7-6-8-10-14/h6-10,25H,5,11-12H2,1-4H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.523 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.1465	SlogP: 4.38439	Reactive groups: 0

Topological Properties
Globularity: 0.127676	Sterimol/B1: 2.08293	Sterimol/B2: 4.90678	Sterimol/B3: 5.61866
Sterimol/B4: 7.33764	Sterimol/L: 15.3147

Surface and Volume Properties
Accessible surface: 597.98	Positive charged surface: 408.179	Negative charged surface: 188.972	Volume: 347.125
Hydrophobic surface: 463.033	Hydrophilic surface: 134.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.