 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2) C)cc1)C(=O)[O-] |
| InChI: | InChI=1/C29H33N9O5/c1-38(16-20-15-33-25-23(34-20)24(30)36-28(31)37-25)21-12-10-19(11-13-21)26(39)35-22(27(40)41)9-5-6-14-32-29(42)43-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,15,22H,5-6,9,14,16-17H2,1H3,(H,32,42)(H,35,39)(H,40,41)(H4,30,31,33,36,37)/p-1/t22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.5778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.633 g/mol | logS: -6.05201 | SlogP: 1.6984 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068907 | Sterimol/B1: 2.46751 | Sterimol/B2: 5.50813 | Sterimol/B3: 6.12594 | |||
| Sterimol/B4: 8.81683 | Sterimol/L: 27.6866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 984.134 | Positive charged surface: 654.538 | Negative charged surface: 329.596 | Volume: 543.875 | |||
| Hydrophobic surface: 568.553 | Hydrophilic surface: 415.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
