MMsINC Database Search


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

MMsINC code: MMs00579794

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCN1C=CC(=O)N(Cc2cc(cc(c2)C)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O3/c1-16-4-6-20(7-5-16)27-11-10-23-9-8-21(25)24(22(23)26)15-19-13-17(2)12-18(3)14-19/h4-9,12-14H,10-11,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6225 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.23545	SlogP: 4.23516	Reactive groups: 0

Topological Properties
Globularity: 0.0998937	Sterimol/B1: 2.73645	Sterimol/B2: 3.88949	Sterimol/B3: 5.59415
Sterimol/B4: 7.01931	Sterimol/L: 18.6658

Surface and Volume Properties
Accessible surface: 667.491	Positive charged surface: 416.452	Negative charged surface: 251.038	Volume: 364.875
Hydrophobic surface: 613.203	Hydrophilic surface: 54.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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.