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MMsINC code: MMs01356083

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)Nc1c(cccc1C)CC)=O

InChI:

InChI=1/C22H24N2O4/c1-3-16-7-4-6-15(2)21(16)23-19(25)14-28-22(27)17-9-11-18(12-10-17)24-13-5-8-20(24)26/h4,6-7,9-12H,3,5,8,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.674 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.92783	SlogP: 3.47969	Reactive groups: 0

Topological Properties
Globularity: 0.042766	Sterimol/B1: 2.2734	Sterimol/B2: 2.53425	Sterimol/B3: 5.67991
Sterimol/B4: 6.92199	Sterimol/L: 20.1564

Surface and Volume Properties
Accessible surface: 673.387	Positive charged surface: 427.614	Negative charged surface: 245.773	Volume: 368
Hydrophobic surface: 549.829	Hydrophilic surface: 123.558

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.