 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(C(C)C)C(=O)NC(CCCNC(OCc2ccccc2)=O)C(OCC)=O)C(=O)c2c1 cccc2 |
| InChI: | InChI=1/C28H33N3O7/c1-4-37-27(35)22(15-10-16-29-28(36)38-17-19-11-6-5-7-12-19)30-24(32)23(18(2)3)31-25(33)20-13-8-9-14-21(20)26(31)34/h5-9,11-14,18,22-23H,4,10,15-17H2,1-3H3,(H,29,36)(H,30,32)/t22-,23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.5966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.586 g/mol | logS: -5.99426 | SlogP: 3.3281 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107088 | Sterimol/B1: 2.27672 | Sterimol/B2: 2.70901 | Sterimol/B3: 7.10513 | |||
| Sterimol/B4: 15.173 | Sterimol/L: 19.3778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 896.308 | Positive charged surface: 561.875 | Negative charged surface: 334.433 | Volume: 497.5 | |||
| Hydrophobic surface: 670.863 | Hydrophilic surface: 225.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.