MMsINC Database Search


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

MMsINC code: MMs00162679

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)cc1

InChI:

InChI=1/C20H22N2O3/c1-3-25-17-10-8-16(9-11-17)21-20(24)15-12-19(23)22(13-15)18-7-5-4-6-14(18)2/h4-11,15H,3,12-13H2,1-2H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5573 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.80271	SlogP: 3.38532	Reactive groups: 0

Topological Properties
Globularity: 0.0496091	Sterimol/B1: 3.59716	Sterimol/B2: 3.89034	Sterimol/B3: 3.95383
Sterimol/B4: 6.56053	Sterimol/L: 19.0467

Surface and Volume Properties
Accessible surface: 616.481	Positive charged surface: 397.563	Negative charged surface: 218.918	Volume: 333
Hydrophobic surface: 528.001	Hydrophilic surface: 88.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.