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| SMILES: | O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)N1CCC(N2c3c(NC2=O)cccc3)CC1 |
| InChI: | InChI=1/C25H30N6O4/c32-23(9-14-30(17-19-4-3-15-35-19)24(33)21-16-26-10-11-27-21)29-12-7-18(8-13-29)31-22-6-2-1-5-20(22)28-25(31)34/h1-2,5-6,10-11,16,18-19H,3-4,7-9,12-15,17H2,(H,28,34)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.553 g/mol | logS: -2.16758 | SlogP: 2.531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0718143 | Sterimol/B1: 2.66973 | Sterimol/B2: 5.42486 | Sterimol/B3: 5.94836 | |||
| Sterimol/B4: 6.07219 | Sterimol/L: 21.1057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.716 | Positive charged surface: 578.224 | Negative charged surface: 189.492 | Volume: 449.375 | |||
| Hydrophobic surface: 616.983 | Hydrophilic surface: 150.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.