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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CN(C\C=C(\CCC=C(C)C)/C)C(=O)c2nc1 |
| InChI: | InChI=1/C20H27N4O5/c1-12(2)5-4-6-13(3)7-8-23-10-22-18-15(19(23)28)21-11-24(18)20-17(27)16(26)14(9-25)29-20/h5,7,10-11,14,16-17,20,25-26H,4,6,8-9H2,1-3H3/q-1/b13-7-/t14-,16+,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4899 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.459 g/mol | logS: -3.59115 | SlogP: 1.8366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0387829 | Sterimol/B1: 2.43304 | Sterimol/B2: 2.83248 | Sterimol/B3: 4.68446 | |||
| Sterimol/B4: 7.69911 | Sterimol/L: 20.6032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.551 | Positive charged surface: 460.167 | Negative charged surface: 233.384 | Volume: 386.875 | |||
| Hydrophobic surface: 470.371 | Hydrophilic surface: 223.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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