 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)CCC)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-])N |
| InChI: | InChI=1/C22H29N7O6/c1-2-9-29-14(11-25-18-17(29)20(33)28-22(23)27-18)10-24-13-5-3-12(4-6-13)19(32)26-15(21(34)35)7-8-16(30)31/h3-6,14-15,24H,2,7-11H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H4,23,25,27,28,33)/p-2/t14-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.3075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.501 g/mol | logS: -3.70997 | SlogP: -3.2257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124641 | Sterimol/B1: 2.28296 | Sterimol/B2: 3.49924 | Sterimol/B3: 6.74057 | |||
| Sterimol/B4: 10.1457 | Sterimol/L: 17.2747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.015 | Positive charged surface: 489.491 | Negative charged surface: 288.524 | Volume: 438.875 | |||
| Hydrophobic surface: 335.403 | Hydrophilic surface: 442.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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 | ||||
|
