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| SMILES: | N1(C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1C)C)C)C |
| InChI: | InChI=1/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=153.297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.723 g/mol | logS: -9.95493 | SlogP: 7.7903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0520582 | Sterimol/B1: 3.42769 | Sterimol/B2: 3.45692 | Sterimol/B3: 4.60621 | |||
| Sterimol/B4: 5.50309 | Sterimol/L: 21.514 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.868 | Positive charged surface: 552.579 | Negative charged surface: 144.289 | Volume: 457.75 | |||
| Hydrophobic surface: 597.28 | Hydrophilic surface: 99.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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