 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC( C(C)C)C(=O)N |
| InChI: | InChI=1/C29H39N5O5/c1-17(2)25(26(31)36)34-29(39)24(16-18-7-4-3-5-8-18)33-27(37)21-9-6-10-23(21)32-28(38)22(30)15-19-11-13-20(35)14-12-19/h3-5,7-8,11-14,17,21-25,35H,6,9-10,15-16,30H2,1-2H3,(H2,31,36)(H,32,38)(H,33,37)(H,34,39)/p+1/t21-,22+,23+,24-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.6728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.669 g/mol | logS: -4.59195 | SlogP: 0.18364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0812609 | Sterimol/B1: 2.23175 | Sterimol/B2: 4.1371 | Sterimol/B3: 5.754 | |||
| Sterimol/B4: 9.02025 | Sterimol/L: 20.1508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.6 | Positive charged surface: 551.056 | Negative charged surface: 250.544 | Volume: 535.375 | |||
| Hydrophobic surface: 560.9 | Hydrophilic surface: 240.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
