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MMsINC code: MMs00100861

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C1CCCN(C1)CCC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C18H26N2O3/c1-3-23-18(22)15-8-6-11-20(13-15)12-10-17(21)19-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0877 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.57149	SlogP: 2.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0380763	Sterimol/B1: 2.81765	Sterimol/B2: 4.04033	Sterimol/B3: 4.39968
Sterimol/B4: 4.61267	Sterimol/L: 20.4767

Surface and Volume Properties
Accessible surface: 626.486	Positive charged surface: 449.457	Negative charged surface: 177.029	Volume: 325
Hydrophobic surface: 535.607	Hydrophilic surface: 90.879

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

MMs00100862
ASINEX-ZINC00256737