MMsINC Database Search


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MMsINC code: MMs00944270

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(CCCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C18H26N2O4/c1-2-23-13-7-11-19-17(21)16-10-6-12-20(16)18(22)24-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8484 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.89841	SlogP: 2.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0341297	Sterimol/B1: 3.04401	Sterimol/B2: 3.14094	Sterimol/B3: 4.11043
Sterimol/B4: 7.2258	Sterimol/L: 21.7508

Surface and Volume Properties
Accessible surface: 673.498	Positive charged surface: 489.272	Negative charged surface: 184.227	Volume: 339.625
Hydrophobic surface: 576.346	Hydrophilic surface: 97.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.