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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C3[NH2+]CCC3)C2=O )C(O)(CC)C1=O |
| InChI: | InChI=1/C26H25N5O5/c1-2-26(35)18-10-21-22-16(12-31(21)24(33)17(18)13-36-25(26)34)15(14-6-3-4-7-19(14)29-22)11-28-30-23(32)20-8-5-9-27-20/h3-4,6-7,10-11,20,27,35H,2,5,8-9,12-13H2,1H3,(H,30,32)/p+1/b28-11-/t20-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=125.902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.524 g/mol | logS: -5.09784 | SlogP: 0.3683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128104 | Sterimol/B1: 2.51884 | Sterimol/B2: 6.13797 | Sterimol/B3: 7.20221 | |||
| Sterimol/B4: 8.10281 | Sterimol/L: 14.9708 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.778 | Positive charged surface: 473.343 | Negative charged surface: 247.322 | Volume: 443.625 | |||
| Hydrophobic surface: 455.244 | Hydrophilic surface: 269.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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