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| 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 |
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Potential Energy Epot(MMFF94)=83.6327 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: 0.149741 | Sterimol/B1: 3.10153 | Sterimol/B2: 5.70914 | Sterimol/B3: 5.98944 | |||
| Sterimol/B4: 8.42653 | Sterimol/L: 19.2256 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.918 | Positive charged surface: 565.991 | Negative charged surface: 259.927 | Volume: 537.875 | |||
| Hydrophobic surface: 550.703 | Hydrophilic surface: 275.215 | |||||
| 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 | ||||
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