MMsINC Database Search


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MMsINC code: MMs00765414

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H28N2O5/c1-27-21-6-4-3-5-20(21)24-13-11-23(12-14-24)15-18(25)16-29-19-9-7-17(8-10-19)22(26)28-2/h3-10,18,25H,11-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.297 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.43331	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0294203	Sterimol/B1: 2.40909	Sterimol/B2: 2.49479	Sterimol/B3: 5.08256
Sterimol/B4: 7.351	Sterimol/L: 23.2175

Surface and Volume Properties
Accessible surface: 719.37	Positive charged surface: 542.665	Negative charged surface: 176.705	Volume: 392.875
Hydrophobic surface: 616.798	Hydrophilic surface: 102.572

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

MMs00765415
CHEMBRIDGE-ZINC04189430