MMsINC Database Search


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MMsINC code: MMs02434683

Type: Neutral
Formula: C₂₂H₂₅N₃O₆

SMILES:

O(Cc1ccccc1)C(=O)CN(C(=O)CNC(=O)CNC(OCc1ccccc1)=O)C

InChI:

InChI=1/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,23,26)(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7026 kcal/mol

Physical Properties
Molecular Weight: 427.457 g/mol	logS: -4.02305	SlogP: 1.7636	Reactive groups: 1

Topological Properties
Globularity: 0.0210235	Sterimol/B1: 2.29498	Sterimol/B2: 3.63495	Sterimol/B3: 4.02294
Sterimol/B4: 8.11747	Sterimol/L: 26.7511

Surface and Volume Properties
Accessible surface: 793.227	Positive charged surface: 508.382	Negative charged surface: 284.845	Volume: 404.625
Hydrophobic surface: 592.533	Hydrophilic surface: 200.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.