MMsINC Database Search


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MMsINC code: MMs03085940

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

Oc1ccccc1CN(CCN(Cc1ccccc1O)CC(O)=O)CC(OCC)=O

InChI:

InChI=1/C22H28N2O6/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25/h3-10,25-26H,2,11-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.777 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -2.92944	SlogP: 2.5825	Reactive groups: 1

Topological Properties
Globularity: 0.166175	Sterimol/B1: 2.08691	Sterimol/B2: 2.70447	Sterimol/B3: 6.12948
Sterimol/B4: 11.658	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 689.297	Positive charged surface: 471.392	Negative charged surface: 217.905	Volume: 400.875
Hydrophobic surface: 479.594	Hydrophilic surface: 209.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.