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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C([NH3+])CC(C)C)C 2=O)C(O)(CC)C1=O |
| InChI: | InChI=1/C27H29N5O5/c1-4-27(36)19-10-22-23-17(12-32(22)25(34)18(19)13-37-26(27)35)16(15-7-5-6-8-21(15)30-23)11-29-31-24(33)20(28)9-14(2)3/h5-8,10-11,14,20,36H,4,9,12-13,28H2,1-3H3,(H,31,33)/p+1/b29-11-/t20-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.567 g/mol | logS: -6.0293 | SlogP: 1.2991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215862 | Sterimol/B1: 2.65338 | Sterimol/B2: 4.01407 | Sterimol/B3: 7.0608 | |||
| Sterimol/B4: 9.4438 | Sterimol/L: 16.7329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.799 | Positive charged surface: 515.243 | Negative charged surface: 279.912 | Volume: 471.625 | |||
| Hydrophobic surface: 480.039 | Hydrophilic surface: 319.76 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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