 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)C |
| InChI: | InChI=1/C29H49NO/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(30-21(4)31)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3,(H,30,31)/t20-,23+,24-,25+,26+,27-,28+,29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=187.496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.717 g/mol | logS: -10.7194 | SlogP: 7.5325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651307 | Sterimol/B1: 2.35232 | Sterimol/B2: 3.97099 | Sterimol/B3: 4.37415 | |||
| Sterimol/B4: 7.51709 | Sterimol/L: 22.1199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.366 | Positive charged surface: 530.803 | Negative charged surface: 198.563 | Volume: 470 | |||
| Hydrophobic surface: 591.74 | Hydrophilic surface: 137.626 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.