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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(=O)NN |
| InChI: | InChI=1/C21H31N5O4/c1-12(2)17(19(28)26-22)25-18(27)16(24-20(29)30-21(3,4)5)10-13-11-23-15-9-7-6-8-14(13)15/h6-9,11-12,16-17,23H,10,22H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.51 g/mol | logS: -4.10264 | SlogP: 1.73437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107422 | Sterimol/B1: 2.79272 | Sterimol/B2: 4.21624 | Sterimol/B3: 5.7538 | |||
| Sterimol/B4: 8.37558 | Sterimol/L: 16.9695 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.131 | Positive charged surface: 443.89 | Negative charged surface: 226.122 | Volume: 401.25 | |||
| Hydrophobic surface: 382.301 | Hydrophilic surface: 290.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.