 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N=C(NC=2NCC(=NC1=2)CCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-])N |
| InChI: | InChI=1/C20H23N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,13,22H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/p-2/t13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.7176 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.431 g/mol | logS: -3.59114 | SlogP: -3.4752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395893 | Sterimol/B1: 2.83456 | Sterimol/B2: 4.93758 | Sterimol/B3: 5.32991 | |||
| Sterimol/B4: 8.57729 | Sterimol/L: 20.248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.984 | Positive charged surface: 441.151 | Negative charged surface: 290.834 | Volume: 397.5 | |||
| Hydrophobic surface: 286.142 | Hydrophilic surface: 445.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
