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| SMILES: | OC1CC2CCC3C4C\C(=C/c5c(n(nc5C)C)C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H38N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h12,18-20,22-23,29H,6-11,13-14H2,1-5H3/b17-12+/t18-,19+,20-,22-,23+,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.602 g/mol | logS: -5.58498 | SlogP: 5.36214 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.12788 | Sterimol/B1: 2.34281 | Sterimol/B2: 4.61731 | Sterimol/B3: 5.80415 | |||
| Sterimol/B4: 6.88137 | Sterimol/L: 17.3119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.175 | Positive charged surface: 487.172 | Negative charged surface: 172.003 | Volume: 422.375 | |||
| Hydrophobic surface: 537.661 | Hydrophilic surface: 121.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.