 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(CCC5[NH2+]C5(C)C)C)C4(CCC3C2(CC1)C )C |
| InChI: | InChI=1/C29H49NO2/c1-18(7-12-26-27(3,4)30-26)23-10-11-24-22-9-8-20-17-21(32-19(2)31)13-15-28(20,5)25(22)14-16-29(23,24)6/h18,20-26,30H,7-17H2,1-6H3/p+1/t18-,20+,21+,22-,23+,24+,25-,26-,28+,29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=134.331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.724 g/mol | logS: -9.7233 | SlogP: 5.7175 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0557898 | Sterimol/B1: 3.50663 | Sterimol/B2: 3.67935 | Sterimol/B3: 5.06214 | |||
| Sterimol/B4: 6.0776 | Sterimol/L: 23.3249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.059 | Positive charged surface: 599.622 | Negative charged surface: 169.437 | Volume: 493.75 | |||
| Hydrophobic surface: 644.27 | Hydrophilic surface: 124.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
