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| SMILES: | O=C(NCC1(C2CCc3c(cc(cc3)C(C)C)C2(CCC1)C)C)C1CC1 |
| InChI: | InChI=1/C24H35NO/c1-16(2)19-9-6-17-10-11-21-23(3,15-25-22(26)18-7-8-18)12-5-13-24(21,4)20(17)14-19/h6,9,14,16,18,21H,5,7-8,10-13,15H2,1-4H3,(H,25,26)/t21-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.55 g/mol | logS: -6.85695 | SlogP: 5.34647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0987879 | Sterimol/B1: 4.10126 | Sterimol/B2: 4.55443 | Sterimol/B3: 4.59113 | |||
| Sterimol/B4: 5.13792 | Sterimol/L: 19.2602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.406 | Positive charged surface: 443.844 | Negative charged surface: 196.562 | Volume: 383.875 | |||
| Hydrophobic surface: 493.763 | Hydrophilic surface: 146.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.