MMsINC Database Search


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

MMsINC code: MMs00986574

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)NCc1cc(OC)ccc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O4/c1-3-23-18-10-5-4-9-17(18)19(12-21(23)25)27-14-20(24)22-13-15-7-6-8-16(11-15)26-2/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5977 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.51367	SlogP: 3.002	Reactive groups: 0

Topological Properties
Globularity: 0.0366947	Sterimol/B1: 2.49331	Sterimol/B2: 3.32418	Sterimol/B3: 4.9171
Sterimol/B4: 7.79621	Sterimol/L: 19.6658

Surface and Volume Properties
Accessible surface: 662.023	Positive charged surface: 436.959	Negative charged surface: 225.064	Volume: 352.375
Hydrophobic surface: 535.778	Hydrophilic surface: 126.245

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.