 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc1ccc([N+] (=O)[O-])cc1)c1ccccc1 |
| InChI: | InChI=1/C26H34N8O6/c1-16(2)22(33-23(36)17-7-4-3-5-8-17)25(38)30-15-21(35)32-20(9-6-14-29-26(27)28)24(37)31-18-10-12-19(13-11-18)34(39)40/h3-5,7-8,10-13,16,20,22H,6,9,14-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,35)(H,33,36)(H4,27,28,29)/p+1/t20-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.5904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.616 g/mol | logS: -6.09325 | SlogP: -0.9675 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0350163 | Sterimol/B1: 2.89748 | Sterimol/B2: 4.28271 | Sterimol/B3: 6.75355 | |||
| Sterimol/B4: 8.08959 | Sterimol/L: 25.5432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 942.622 | Positive charged surface: 579.327 | Negative charged surface: 363.294 | Volume: 521.5 | |||
| Hydrophobic surface: 538 | Hydrophilic surface: 404.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
