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MMsINC code: MMs01481691

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C#N)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H20N2O3/c1-15(10-11-16-6-3-2-4-7-16)22-19(23)14-25-20(24)18-9-5-8-17(12-18)13-21/h2-9,12,15H,10-11,14H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4594 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.64846	SlogP: 2.85255	Reactive groups: 0

Topological Properties
Globularity: 0.0444501	Sterimol/B1: 2.21801	Sterimol/B2: 2.5087	Sterimol/B3: 4.79592
Sterimol/B4: 7.50808	Sterimol/L: 21.0531

Surface and Volume Properties
Accessible surface: 645.443	Positive charged surface: 374.043	Negative charged surface: 271.401	Volume: 336.125
Hydrophobic surface: 468.253	Hydrophilic surface: 177.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.