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| SMILES: | OC1CC2=CCC3C4CC=C(C4(CCC3C2(CC1)C)C)c1cccnc1 |
| InChI: | InChI=1/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=146.636 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.518 g/mol | logS: -5.57022 | SlogP: 5.3986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912884 | Sterimol/B1: 2.26808 | Sterimol/B2: 2.99067 | Sterimol/B3: 4.94876 | |||
| Sterimol/B4: 5.97534 | Sterimol/L: 17.5495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.134 | Positive charged surface: 419.479 | Negative charged surface: 156.654 | Volume: 362.125 | |||
| Hydrophobic surface: 457.846 | Hydrophilic surface: 118.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.