MMsINC Database Search


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MMsINC code: MMs00094134

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC1CCCC1

InChI:

InChI=1/C18H24N2O3/c21-17(19-15-9-4-5-10-15)16-11-6-12-20(16)18(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8155 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.18271	SlogP: 3.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0609423	Sterimol/B1: 3.2018	Sterimol/B2: 3.39758	Sterimol/B3: 4.10322
Sterimol/B4: 6.41242	Sterimol/L: 18.2361

Surface and Volume Properties
Accessible surface: 610.668	Positive charged surface: 424.875	Negative charged surface: 185.793	Volume: 317.5
Hydrophobic surface: 547.363	Hydrophilic surface: 63.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.