MMsINC Database Search


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MMsINC code: MMs00843076

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1CCCC1CNC(=O)C1CC(=O)N(C1)Cc1ccccc1OC

InChI:

InChI=1/C18H24N2O4/c1-23-16-7-3-2-5-13(16)11-20-12-14(9-17(20)21)18(22)19-10-15-6-4-8-24-15/h2-3,5,7,14-15H,4,6,8-12H2,1H3,(H,19,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4025 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.13023	SlogP: 1.6053	Reactive groups: 0

Topological Properties
Globularity: 0.0898513	Sterimol/B1: 2.32601	Sterimol/B2: 4.20235	Sterimol/B3: 4.42984
Sterimol/B4: 7.18894	Sterimol/L: 17.0203

Surface and Volume Properties
Accessible surface: 611.482	Positive charged surface: 470.326	Negative charged surface: 141.156	Volume: 325.375
Hydrophobic surface: 526.572	Hydrophilic surface: 84.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.