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| SMILES: | O1C(CCC1N1C=C(N(C)C2CCCCC2)C(=O)NC1=O)COC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C24H31N3O5/c1-16-8-10-17(11-9-16)23(29)31-15-19-12-13-21(32-19)27-14-20(22(28)25-24(27)30)26(2)18-6-4-3-5-7-18/h8-11,14,18-19,21H,3-7,12-13,15H2,1-2H3,(H,25,28,30)/t19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.0146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.528 g/mol | logS: -4.96738 | SlogP: 3.31462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146211 | Sterimol/B1: 2.96056 | Sterimol/B2: 4.97285 | Sterimol/B3: 5.75403 | |||
| Sterimol/B4: 8.78478 | Sterimol/L: 16.8263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.14 | Positive charged surface: 515.369 | Negative charged surface: 218.771 | Volume: 428 | |||
| Hydrophobic surface: 593.463 | Hydrophilic surface: 140.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.