MMsINC Database Search


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MMsINC code: MMs01189901

Type: Neutral
Formula: C₁₈H₂₈N₂O₅

SMILES:

O1CC(CC1)CN(Cc1cccnc1)C(=O)COCCOCCOC

InChI:

InChI=1/C18H28N2O5/c1-22-7-8-23-9-10-25-15-18(21)20(13-17-4-6-24-14-17)12-16-3-2-5-19-11-16/h2-3,5,11,17H,4,6-10,12-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.097 kcal/mol

Physical Properties
Molecular Weight: 352.431 g/mol	logS: -1.16438	SlogP: 1.3927	Reactive groups: 0

Topological Properties
Globularity: 0.107962	Sterimol/B1: 2.34275	Sterimol/B2: 6.21236	Sterimol/B3: 6.23068
Sterimol/B4: 7.06698	Sterimol/L: 17.491

Surface and Volume Properties
Accessible surface: 674.702	Positive charged surface: 561.876	Negative charged surface: 112.827	Volume: 351.75
Hydrophobic surface: 596.225	Hydrophilic surface: 78.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: no related molecules available.