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| SMILES: | OC1CC2=CCC3C4C\C(=C/c5cnn(CC)c5C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H36N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-23,29H,5,7-11,13-14H2,1-4H3/b17-12+/t20-,21+,22+,23-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=149.719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.586 g/mol | logS: -4.56311 | SlogP: 5.36392 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0652399 | Sterimol/B1: 2.93541 | Sterimol/B2: 3.10875 | Sterimol/B3: 4.80234 | |||
| Sterimol/B4: 7.45166 | Sterimol/L: 18.459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.213 | Positive charged surface: 465.827 | Negative charged surface: 194.386 | Volume: 417.625 | |||
| Hydrophobic surface: 510.149 | Hydrophilic surface: 150.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.