MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00704586

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1C(=O)NCCC)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H24N2O3/c1-4-9-21-20(24)17-7-5-6-8-18(17)22-19(23)13-25-16-11-14(2)10-15(3)12-16/h5-8,10-12H,4,9,13H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1404 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.05464	SlogP: 3.46074	Reactive groups: 0

Topological Properties
Globularity: 0.0309581	Sterimol/B1: 1.969	Sterimol/B2: 3.18402	Sterimol/B3: 4.20818
Sterimol/B4: 10.2725	Sterimol/L: 19.1134

Surface and Volume Properties
Accessible surface: 666.334	Positive charged surface: 434.253	Negative charged surface: 232.082	Volume: 344.875
Hydrophobic surface: 564.685	Hydrophilic surface: 101.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.