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| SMILES: | Oc1ccc(cc1)CC1NC2(C3C1C(=O)N(C(C)(C)C)C3=O)c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C24H25N3O4/c1-23(2,3)27-20(29)18-17(12-13-8-10-14(28)11-9-13)26-24(19(18)21(27)30)15-6-4-5-7-16(15)25-22(24)31/h4-11,17-19,26,28H,12H2,1-3H3,(H,25,31)/t17-,18+,19-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.481 g/mol | logS: -4.18989 | SlogP: 2.46527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221139 | Sterimol/B1: 2.13647 | Sterimol/B2: 3.88708 | Sterimol/B3: 4.99071 | |||
| Sterimol/B4: 10.7034 | Sterimol/L: 14.715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.91 | Positive charged surface: 379.38 | Negative charged surface: 243.53 | Volume: 387.5 | |||
| Hydrophobic surface: 428.191 | Hydrophilic surface: 194.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.