MMsINC Database Search


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MMsINC code: MMs01112196

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCOc1ccc(cc1)\C=N\NC(=O)C)c1ccccc1CC=C

InChI:

InChI=1/C20H22N2O3/c1-3-6-18-7-4-5-8-20(18)25-14-13-24-19-11-9-17(10-12-19)15-21-22-16(2)23/h3-5,7-12,15H,1,6,13-14H2,2H3,(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.406 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.83087	SlogP: 3.34287	Reactive groups: 0

Topological Properties
Globularity: 0.0477031	Sterimol/B1: 2.9465	Sterimol/B2: 4.97175	Sterimol/B3: 5.23257
Sterimol/B4: 5.38925	Sterimol/L: 21.22

Surface and Volume Properties
Accessible surface: 670.665	Positive charged surface: 420.153	Negative charged surface: 250.511	Volume: 344.875
Hydrophobic surface: 526.615	Hydrophilic surface: 144.05

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.