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| SMILES: | O(CC)c1ccccc1CNC(=O)CC(n1ccnc1)C(=O)N1CCc2c1cccc2 |
| InChI: | InChI=1/C24H26N4O3/c1-2-31-22-10-6-4-8-19(22)16-26-23(29)15-21(27-14-12-25-17-27)24(30)28-13-11-18-7-3-5-9-20(18)28/h3-10,12,14,17,21H,2,11,13,15-16H2,1H3,(H,26,29)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.3381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.497 g/mol | logS: -4.1574 | SlogP: 3.48057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106024 | Sterimol/B1: 2.86498 | Sterimol/B2: 3.84017 | Sterimol/B3: 5.82236 | |||
| Sterimol/B4: 8.54973 | Sterimol/L: 19.0606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.021 | Positive charged surface: 492.676 | Negative charged surface: 231.345 | Volume: 413.125 | |||
| Hydrophobic surface: 618.614 | Hydrophilic surface: 105.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.