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| SMILES: | O(CC(=O)N)c1ccc(cc1)C(N(C(=O)c1cccnc1)C1CC1)C(=O)NC(C)(C)C |
| InChI: | InChI=1/C23H28N4O4/c1-23(2,3)26-21(29)20(15-6-10-18(11-7-15)31-14-19(24)28)27(17-8-9-17)22(30)16-5-4-12-25-13-16/h4-7,10-13,17,20H,8-9,14H2,1-3H3,(H2,24,28)(H,26,29)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=249.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.501 g/mol | logS: -3.9703 | SlogP: 2.3018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.337409 | Sterimol/B1: 2.83564 | Sterimol/B2: 4.9823 | Sterimol/B3: 6.73233 | |||
| Sterimol/B4: 9.77761 | Sterimol/L: 15.8237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.547 | Positive charged surface: 462.826 | Negative charged surface: 238.721 | Volume: 408.375 | |||
| Hydrophobic surface: 449.023 | Hydrophilic surface: 252.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.