MMsINC Database Search


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MMsINC code: MMs00543609

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CC(CCC1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H22N2O4/c1-2-24-18(23)13-7-6-10-19(12-13)15-11-16(21)20(17(15)22)14-8-4-3-5-9-14/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3957 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.84118	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.10304	Sterimol/B1: 3.15401	Sterimol/B2: 4.01196	Sterimol/B3: 4.16657
Sterimol/B4: 5.90061	Sterimol/L: 17.3501

Surface and Volume Properties
Accessible surface: 581.689	Positive charged surface: 380.565	Negative charged surface: 201.124	Volume: 317
Hydrophobic surface: 462.413	Hydrophilic surface: 119.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.