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| SMILES: | O1CCN(CC1)CCNC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO |
| InChI: | InChI=1/C21H37N3O5/c1-20(2)15-4-5-21(20,3)18(27)14(15)12-17(26)23-16(13-25)19(28)22-6-7-24-8-10-29-11-9-24/h14-16,18,25,27H,4-13H2,1-3H3,(H,22,28)(H,23,26)/t14-,15-,16+,18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=172.309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.543 g/mol | logS: -2.27953 | SlogP: -0.2648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03984 | Sterimol/B1: 2.37703 | Sterimol/B2: 3.47896 | Sterimol/B3: 4.96015 | |||
| Sterimol/B4: 6.20759 | Sterimol/L: 21.2206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.069 | Positive charged surface: 567.579 | Negative charged surface: 139.49 | Volume: 406.125 | |||
| Hydrophobic surface: 501.794 | Hydrophilic surface: 205.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
