 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)CCCC(=O)[O-])C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C22H35N5O6/c28-18(9-4-10-19(29)30)26-12-13-27(22(33)24-15-6-2-1-3-7-15)17(14-26)21(32)25-16-8-5-11-23-20(16)31/h15-17H,1-14H2,(H,23,31)(H,24,33)(H,25,32)(H,29,30)/p-1/t16-,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.1821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.543 g/mol | logS: -2.30432 | SlogP: -1.1435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075305 | Sterimol/B1: 2.18891 | Sterimol/B2: 3.726 | Sterimol/B3: 3.75569 | |||
| Sterimol/B4: 13.3517 | Sterimol/L: 18.3134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.918 | Positive charged surface: 565.524 | Negative charged surface: 201.394 | Volume: 436 | |||
| Hydrophobic surface: 527.3 | Hydrophilic surface: 239.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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 | ||||
|
