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| SMILES: | [NH2+]1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19-,20+,21+,22+,23+,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.65 g/mol | logS: -9.27061 | SlogP: 5.6433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104336 | Sterimol/B1: 2.23947 | Sterimol/B2: 4.0141 | Sterimol/B3: 4.95083 | |||
| Sterimol/B4: 8.09963 | Sterimol/L: 18.3069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.495 | Positive charged surface: 546.272 | Negative charged surface: 115.223 | Volume: 424.5 | |||
| Hydrophobic surface: 534.542 | Hydrophilic surface: 126.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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