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| SMILES: | O=C1C=2C/3=N\C(=C\c4[nH]c(\C=C\5/N=C(\C=C\6/N\C(=C\3/C1C(OC) =O)\C(CCC(=O)[O-])C/6C)C(C)=C/5C=C)c(C)c4CC)\C=2C |
| InChI: | InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,37-38H,1,9-11H2,2-7H3,(H,40,41)/p-1/b24-12-,25-14-,26-13-,32-30-/t17-,21-,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.688 g/mol | logS: -7.12622 | SlogP: 4.20459 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0723352 | Sterimol/B1: 4.20813 | Sterimol/B2: 4.57931 | Sterimol/B3: 5.07886 | |||
| Sterimol/B4: 11.3904 | Sterimol/L: 18.0186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.8 | Positive charged surface: 525.579 | Negative charged surface: 330.014 | Volume: 569.5 | |||
| Hydrophobic surface: 603.992 | Hydrophilic surface: 254.808 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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