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| SMILES: | O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C\c1cn(nc1C)CC |
| InChI: | InChI=1/C26H38N2O/c1-5-28-16-19(17(2)27-28)14-18-15-23-21-10-9-20-8-6-7-12-25(20,3)22(21)11-13-26(23,4)24(18)29/h14,16,20-23H,5-13,15H2,1-4H3/b18-14-/t20-,21+,22+,23-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=142.062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.603 g/mol | logS: -7.57036 | SlogP: 6.47302 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.130231 | Sterimol/B1: 3.73774 | Sterimol/B2: 3.98435 | Sterimol/B3: 5.17741 | |||
| Sterimol/B4: 6.38664 | Sterimol/L: 17.3145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.16 | Positive charged surface: 474.277 | Negative charged surface: 178.883 | Volume: 414.5 | |||
| Hydrophobic surface: 563.097 | Hydrophilic surface: 90.063 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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.