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MMsINC code: MMs03006797

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H24N2O3/c21-17(9-4-10-18(22)23)20-14-12-19(13-15-20)11-5-8-16-6-2-1-3-7-16/h1-3,5-8H,4,9-15H2,(H,22,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6328 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -1.93902	SlogP: 2.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0247065	Sterimol/B1: 2.8534	Sterimol/B2: 2.96965	Sterimol/B3: 3.8814
Sterimol/B4: 7.1876	Sterimol/L: 20.4956

Surface and Volume Properties
Accessible surface: 618.302	Positive charged surface: 419.328	Negative charged surface: 198.973	Volume: 319.625
Hydrophobic surface: 470.528	Hydrophilic surface: 147.774

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

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.