 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc2N(C3C4(C5[NH+](CC4)CC=CC5(CC)C(O)C3(O)C(=O)N)c2cc1C 1(CC2CC(O)(C[NH+](C2)CCc2c1[nH]c1c2cccc1)CC)C(OC)=O)C |
| InChI: | InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/t25-,34-,35-,36+,39-,40-,41+,42+,43+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=320.224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 755.957 g/mol | logS: -6.08578 | SlogP: -0.10183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184024 | Sterimol/B1: 2.53852 | Sterimol/B2: 5.11366 | Sterimol/B3: 6.82657 | |||
| Sterimol/B4: 11.1067 | Sterimol/L: 19.3243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 963.419 | Positive charged surface: 736.154 | Negative charged surface: 227.266 | Volume: 731.5 | |||
| Hydrophobic surface: 712.715 | Hydrophilic surface: 250.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
