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| SMILES: | O=C1NCCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C |
| InChI: | InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=162.661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.663 g/mol | logS: -10.8301 | SlogP: 6.7539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617026 | Sterimol/B1: 2.35485 | Sterimol/B2: 4.35103 | Sterimol/B3: 4.46107 | |||
| Sterimol/B4: 5.52334 | Sterimol/L: 21.0887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.417 | Positive charged surface: 503.992 | Negative charged surface: 178.425 | Volume: 437.375 | |||
| Hydrophobic surface: 527.624 | Hydrophilic surface: 154.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.