MMsINC Database Search


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MMsINC code: MMs00986697

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(CCCC(=O)NCCCOC(C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H28N2O4/c1-15(2)25-13-7-11-21-19(23)10-6-12-26-18-14-20(24)22(3)17-9-5-4-8-16(17)18/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0307 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -3.4507	SlogP: 2.732	Reactive groups: 0

Topological Properties
Globularity: 0.0116537	Sterimol/B1: 2.49938	Sterimol/B2: 4.15784	Sterimol/B3: 4.256
Sterimol/B4: 6.15833	Sterimol/L: 22.99

Surface and Volume Properties
Accessible surface: 706.933	Positive charged surface: 512.848	Negative charged surface: 194.084	Volume: 363
Hydrophobic surface: 567.149	Hydrophilic surface: 139.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.