 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | ClCCN(CCCl)c1ccc(cc1)\C=N/Nc1ncnc2n(ncc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C21H24Cl2N7O4/c22-5-7-29(8-6-23)14-3-1-13(2-4-14)9-26-28-19-15-10-27-30(20(15)25-12-24-19)21-18(33)17(32)16(11-31)34-21/h1-4,9-10,12,16-18,21,31-32H,5-8,11H2,(H,24,25,28)/q-1/b26-9-/t16-,17+,18-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=136.139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.374 g/mol | logS: -4.25634 | SlogP: 1.7015 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0640147 | Sterimol/B1: 3.51392 | Sterimol/B2: 5.24178 | Sterimol/B3: 5.86812 | |||
| Sterimol/B4: 7.23279 | Sterimol/L: 20.3004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.903 | Positive charged surface: 463.788 | Negative charged surface: 316.457 | Volume: 439.875 | |||
| Hydrophobic surface: 418.922 | Hydrophilic surface: 366.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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 | ||||
|
