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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C([NH3+])C(CC)C)C 2=O)C(O)(CC)C1=O |
| InChI: | InChI=1/C27H29N5O5/c1-4-14(3)22(28)24(33)31-29-11-16-15-8-6-7-9-20(15)30-23-17(16)12-32-21(23)10-19-18(25(32)34)13-37-26(35)27(19,36)5-2/h6-11,14,22,36H,4-5,12-13,28H2,1-3H3,(H,31,33)/p+1/b29-11-/t14-,22-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.567 g/mol | logS: -5.71585 | SlogP: 1.2991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184963 | Sterimol/B1: 2.43094 | Sterimol/B2: 3.09133 | Sterimol/B3: 7.64254 | |||
| Sterimol/B4: 8.08568 | Sterimol/L: 18.3946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.334 | Positive charged surface: 517.092 | Negative charged surface: 245.89 | Volume: 470.625 | |||
| Hydrophobic surface: 457.076 | Hydrophilic surface: 308.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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