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MMsINC code: MMs00433480

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(CN(CCO)C(=O)\C=C\c1ccccc1C#N)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c21-14-18-9-5-4-6-16(18)10-11-20(25)22(12-13-23)15-19(24)17-7-2-1-3-8-17/h1-11,19,23-24H,12-13,15H2/b11-10+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8857 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.64459	SlogP: 2.22148	Reactive groups: 0

Topological Properties
Globularity: 0.0380039	Sterimol/B1: 3.63461	Sterimol/B2: 3.64668	Sterimol/B3: 4.88316
Sterimol/B4: 6.42385	Sterimol/L: 18.5728

Surface and Volume Properties
Accessible surface: 613.222	Positive charged surface: 356	Negative charged surface: 257.222	Volume: 336
Hydrophobic surface: 450.276	Hydrophilic surface: 162.946

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