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| SMILES: | O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C26H30N2O2/c1-4-30-20-14-12-19(13-15-20)25-16-22(21-9-5-6-10-24(21)27-25)26(29)28-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-18,23H,4,7-8,11H2,1-3H3,(H,28,29)/t17-,18+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.538 g/mol | logS: -7.08045 | SlogP: 5.855 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797823 | Sterimol/B1: 3.90999 | Sterimol/B2: 4.34048 | Sterimol/B3: 4.50256 | |||
| Sterimol/B4: 11.2835 | Sterimol/L: 16.1161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.705 | Positive charged surface: 447.284 | Negative charged surface: 251.043 | Volume: 414.25 | |||
| Hydrophobic surface: 601.371 | Hydrophilic surface: 108.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.