MMsINC Database Search


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MMsINC code: MMs00787484

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C16H20N2O4/c19-15-3-1-7-18(15)8-2-6-17-16(20)12-4-5-13-14(11-12)22-10-9-21-13/h4-5,11H,1-3,6-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.656 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.28149	SlogP: 1.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0284901	Sterimol/B1: 3.29309	Sterimol/B2: 3.36616	Sterimol/B3: 4.05964
Sterimol/B4: 5.1412	Sterimol/L: 18.6384

Surface and Volume Properties
Accessible surface: 564.65	Positive charged surface: 414.454	Negative charged surface: 150.196	Volume: 290.75
Hydrophobic surface: 462.754	Hydrophilic surface: 101.896

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.