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| SMILES: | N1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C |
| InChI: | InChI=1/C26H47N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h18-24,27H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.669 g/mol | logS: -9.49677 | SlogP: 7.0596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519526 | Sterimol/B1: 3.73224 | Sterimol/B2: 3.74651 | Sterimol/B3: 4.02879 | |||
| Sterimol/B4: 4.70556 | Sterimol/L: 20.4276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.61 | Positive charged surface: 521.992 | Negative charged surface: 135.618 | Volume: 423.75 | |||
| Hydrophobic surface: 549.03 | Hydrophilic surface: 108.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| 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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