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MMsINC code: MMs03098688

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CC(NCC1)CC(OC)=O

InChI:

InChI=1/C22H24N2O4/c1-27-21(25)12-15-13-24(11-10-23-15)22(26)28-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,15,20,23H,10-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4852 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.19252	SlogP: 2.7724	Reactive groups: 1

Topological Properties
Globularity: 0.0591411	Sterimol/B1: 2.31498	Sterimol/B2: 5.40697	Sterimol/B3: 5.52016
Sterimol/B4: 5.78051	Sterimol/L: 20.1014

Surface and Volume Properties
Accessible surface: 660.44	Positive charged surface: 452.814	Negative charged surface: 198.008	Volume: 369.5
Hydrophobic surface: 570.033	Hydrophilic surface: 90.407

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

MMs03098689
PUBCHEM-ZINC04202278