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| SMILES: | o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C26H30N2O3/c1-17-8-7-11-23(18(17)2)27-25(29)20-12-14-21(15-13-20)26-28-24(19(3)31-26)16-30-22-9-5-4-6-10-22/h4-6,9-10,12-15,17-18,23H,7-8,11,16H2,1-3H3,(H,27,29)/t17-,18+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.9207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.537 g/mol | logS: -7.50392 | SlogP: 6.04992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496855 | Sterimol/B1: 2.29133 | Sterimol/B2: 4.16596 | Sterimol/B3: 4.72373 | |||
| Sterimol/B4: 8.56989 | Sterimol/L: 20.3182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.537 | Positive charged surface: 468.823 | Negative charged surface: 283.714 | Volume: 425.25 | |||
| Hydrophobic surface: 649.449 | Hydrophilic surface: 103.088 | |||||
| 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.