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MMsINC code: MMs01641947

Type: Neutral
Formula: C₂₃H₃₂N₂O₄

SMILES:

O(CC)c1ccccc1N1CCN(CC1)CC(O)COCc1ccccc1OC

InChI:

InChI=1/C23H32N2O4/c1-3-29-23-11-7-5-9-21(23)25-14-12-24(13-15-25)16-20(26)18-28-17-19-8-4-6-10-22(19)27-2/h4-11,20,26H,3,12-18H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.489 kcal/mol

Physical Properties
Molecular Weight: 400.519 g/mol	logS: -3.49499	SlogP: 3.06	Reactive groups: 0

Topological Properties
Globularity: 0.0568725	Sterimol/B1: 2.0011	Sterimol/B2: 2.47846	Sterimol/B3: 6.10031
Sterimol/B4: 8.71986	Sterimol/L: 20.9838

Surface and Volume Properties
Accessible surface: 755.513	Positive charged surface: 576.531	Negative charged surface: 178.981	Volume: 410.375
Hydrophobic surface: 667.58	Hydrophilic surface: 87.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01641948
ENAMINE-ZINC05831389