MMsINC Database Search


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

MMsINC code: MMs00677484

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N2O3/c1-4-22-19(24)16-10-7-14(11-17(16)20(22)25)18(23)21-15-8-5-13(6-9-15)12(2)3/h5-12H,4H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7324 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.73629	SlogP: 3.6782	Reactive groups: 0

Topological Properties
Globularity: 0.0228375	Sterimol/B1: 2.71817	Sterimol/B2: 3.17339	Sterimol/B3: 4.16187
Sterimol/B4: 5.31557	Sterimol/L: 20.3725

Surface and Volume Properties
Accessible surface: 610.013	Positive charged surface: 370.707	Negative charged surface: 239.306	Volume: 328.625
Hydrophobic surface: 431.72	Hydrophilic surface: 178.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.