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| SMILES: | O=C1N\C(=C\c2[nH]c(CC3=N\C(=C\C/4=NC(=O)C(C)\C\4=C\C)\C(C)=C 3CCC(O)=O)c(CCC(O)=O)c2C)\C(C)=C1CC |
| InChI: | InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-14,19,34H,8-12,15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14-,26-13-/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.689 g/mol | logS: -5.48406 | SlogP: 5.16336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.289156 | Sterimol/B1: 3.33841 | Sterimol/B2: 7.88282 | Sterimol/B3: 8.17744 | |||
| Sterimol/B4: 8.57556 | Sterimol/L: 17.9738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 915.026 | Positive charged surface: 571.963 | Negative charged surface: 343.063 | Volume: 569.25 | |||
| Hydrophobic surface: 560.597 | Hydrophilic surface: 354.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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