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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC(=O)NNC(=O)C(N)Cc1ccccc1)C(O)=O |
| InChI: | InChI=1/C22H26N4O6/c23-17(13-15-7-3-1-4-8-15)20(28)26-25-19(27)12-11-18(21(29)30)24-22(31)32-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,31)(H,25,27)(H,26,28)(H,29,30)/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.4277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.472 g/mol | logS: -3.66515 | SlogP: 1.12997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422741 | Sterimol/B1: 2.56978 | Sterimol/B2: 5.43876 | Sterimol/B3: 5.63899 | |||
| Sterimol/B4: 8.26261 | Sterimol/L: 22.5335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.524 | Positive charged surface: 473.006 | Negative charged surface: 316.519 | Volume: 412.625 | |||
| Hydrophobic surface: 502.897 | Hydrophilic surface: 286.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.