MMsINC Database Search


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MMsINC code: MMs01553958

Type: Neutral
Formula: C₂₃H₂₈N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C23H28N2O5/c1-4-29-20-13-9-8-12-19(20)23(28)24-14-22(27)30-16-21(26)25(17(2)3)15-18-10-6-5-7-11-18/h5-13,17H,4,14-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.301 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -4.80567	SlogP: 3.0619	Reactive groups: 1

Topological Properties
Globularity: 0.0383564	Sterimol/B1: 2.80144	Sterimol/B2: 2.96931	Sterimol/B3: 4.90254
Sterimol/B4: 8.18037	Sterimol/L: 20.3981

Surface and Volume Properties
Accessible surface: 735.814	Positive charged surface: 477.317	Negative charged surface: 258.498	Volume: 407
Hydrophobic surface: 565.249	Hydrophilic surface: 170.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.