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MMsINC code: MMs00190046

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccccc2OC)C1=O

InChI:

InChI=1/C21H22N2O4/c1-4-23(5-2)15-11-10-14-12-16(21(25)27-19(14)13-15)20(24)22-17-8-6-7-9-18(17)26-3/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.632 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.40923	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0186018	Sterimol/B1: 2.50123	Sterimol/B2: 3.07088	Sterimol/B3: 3.37658
Sterimol/B4: 6.75758	Sterimol/L: 19.1195

Surface and Volume Properties
Accessible surface: 635.888	Positive charged surface: 421.216	Negative charged surface: 214.672	Volume: 354.25
Hydrophobic surface: 486.098	Hydrophilic surface: 149.79

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