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MMsINC code: MMs01681072

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(C)C)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-15(2)21-20(24)22-18-13-7-6-12-17(18)19(23)25-14-8-11-16-9-4-3-5-10-16/h3-13,15H,14H2,1-2H3,(H2,21,22,24)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7206 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.73806	SlogP: 4.0867	Reactive groups: 0

Topological Properties
Globularity: 0.0301202	Sterimol/B1: 1.9979	Sterimol/B2: 3.33951	Sterimol/B3: 4.78987
Sterimol/B4: 7.96907	Sterimol/L: 20.2297

Surface and Volume Properties
Accessible surface: 656.295	Positive charged surface: 402.241	Negative charged surface: 254.053	Volume: 339.375
Hydrophobic surface: 519.669	Hydrophilic surface: 136.626

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