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| SMILES: | O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCCCC1)Cc1ccc nc1)C |
| InChI: | InChI=1/C27H33N5O5/c1-37-27(36)22(15-19-7-5-11-28-16-19)30-24(33)23-18-31(25(34)21-10-6-12-29-17-21)13-14-32(23)26(35)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,22-23H,2-4,8-9,13-15,18H2,1H3,(H,30,33)/t22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=197.35 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.591 g/mol | logS: -3.38879 | SlogP: 1.61037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1587 | Sterimol/B1: 2.28212 | Sterimol/B2: 2.33738 | Sterimol/B3: 7.58748 | |||
| Sterimol/B4: 11.8606 | Sterimol/L: 17.3288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.957 | Positive charged surface: 587.36 | Negative charged surface: 189.597 | Volume: 481.625 | |||
| Hydrophobic surface: 663.625 | Hydrophilic surface: 113.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.