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| SMILES: | O(CC(O)Cn1c2c(nc1NCCN(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C |
| InChI: | InChI=1/C20H28N6O4/c1-13-6-5-7-15(10-13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-8-9-24(2)3/h5-7,10,14,27H,8-9,11-12H2,1-4H3,(H,21,22)(H,23,28,29)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.482 g/mol | logS: -3.20651 | SlogP: 1.17092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0716709 | Sterimol/B1: 2.38108 | Sterimol/B2: 5.93564 | Sterimol/B3: 6.0962 | |||
| Sterimol/B4: 8.77015 | Sterimol/L: 17.3356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.49 | Positive charged surface: 552.102 | Negative charged surface: 181.388 | Volume: 399.5 | |||
| Hydrophobic surface: 553.994 | Hydrophilic surface: 179.496 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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
