 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC[NH2+]CC(O)C(O )C(O)C(O)CO |
| InChI: | InChI=1/C24H28N4O7/c29-12-18(31)23(33)22(32)17(30)11-25-9-10-35-28-20-14-6-2-4-8-16(14)26-21(20)19-13-5-1-3-7-15(13)27-24(19)34/h1-8,17-18,22-23,25-26,29-33H,9-12H2,(H,27,34)/p+1/b21-19-,28-20+/t17-,18-,22+,23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.517 g/mol | logS: -3.29228 | SlogP: -1.8045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11958 | Sterimol/B1: 3.34248 | Sterimol/B2: 4.34085 | Sterimol/B3: 5.17815 | |||
| Sterimol/B4: 11.5966 | Sterimol/L: 19.24 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.228 | Positive charged surface: 538.738 | Negative charged surface: 246.49 | Volume: 442.5 | |||
| Hydrophobic surface: 503.73 | Hydrophilic surface: 281.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
