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| SMILES: | O=C1C=2C/3=N\C(=C\c4[nH]c(C=c5[nH]c(=CC6=N\C(=C\3/C1C(=O)[O- ])\C(CCC(=O)[O-])C6C)c(C)c5C=C)c(C)c4CC)\C=2C |
| InChI: | InChI=1/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35-36H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20+,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.6237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.653 g/mol | logS: -6.51383 | SlogP: 1.33981 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0727493 | Sterimol/B1: 3.56727 | Sterimol/B2: 4.55923 | Sterimol/B3: 5.73201 | |||
| Sterimol/B4: 10.2043 | Sterimol/L: 18.824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.807 | Positive charged surface: 447.167 | Negative charged surface: 372.64 | Volume: 545.625 | |||
| Hydrophobic surface: 546.6 | Hydrophilic surface: 273.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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