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| SMILES: | O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NC(CC(C)C)CO)ccc1)CC |
| InChI: | InChI=1/C25H39N3O5/c1-5-18-15-28(11-10-19(18)14-23(30)26-22(16-29)12-17(3)4)25(32)27-21-9-7-8-20(13-21)24(31)33-6-2/h7-9,13,17-19,22,29H,5-6,10-12,14-16H2,1-4H3,(H,26,30)(H,27,32)/t18-,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.8709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.603 g/mol | logS: -4.78821 | SlogP: 3.6566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375114 | Sterimol/B1: 2.25761 | Sterimol/B2: 3.23693 | Sterimol/B3: 5.13168 | |||
| Sterimol/B4: 9.14661 | Sterimol/L: 24.708 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.485 | Positive charged surface: 593.582 | Negative charged surface: 223.902 | Volume: 464.625 | |||
| Hydrophobic surface: 597.779 | Hydrophilic surface: 219.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.