 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC(=C1CCCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1 ccccc1)N |
| InChI: | InChI=1/C25H27N5O6/c26-25-29-21(15-5-2-1-3-6-15)18(23(34)30-25)7-4-14-27-17-10-8-16(9-11-17)22(33)28-19(24(35)36)12-13-20(31)32/h1-3,5-6,8-11,19,27H,4,7,12-14H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/p-2/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.8739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.504 g/mol | logS: -5.10699 | SlogP: -0.8871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526186 | Sterimol/B1: 2.54195 | Sterimol/B2: 4.71324 | Sterimol/B3: 5.03348 | |||
| Sterimol/B4: 9.123 | Sterimol/L: 21.3655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.426 | Positive charged surface: 458.244 | Negative charged surface: 354.182 | Volume: 448.75 | |||
| Hydrophobic surface: 429.661 | Hydrophilic surface: 382.765 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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 | ||||
|
