 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C[NH+]1C2C(CCCC2)CCC1)c1c2c(c3c(c1)cccc3)cccc2 |
| InChI: | InChI=1/C25H29NO/c27-25(17-26-15-7-10-18-8-2-6-14-24(18)26)23-16-19-9-1-3-11-20(19)21-12-4-5-13-22(21)23/h1,3-5,9,11-13,16,18,24-25,27H,2,6-8,10,14-15,17H2/p+1/t18-,24+,25+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.1827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.521 g/mol | logS: -6.68324 | SlogP: 4.3594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052433 | Sterimol/B1: 2.47823 | Sterimol/B2: 3.16951 | Sterimol/B3: 4.18892 | |||
| Sterimol/B4: 8.88413 | Sterimol/L: 16.9109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.832 | Positive charged surface: 426.705 | Negative charged surface: 178.062 | Volume: 382.375 | |||
| Hydrophobic surface: 586.482 | Hydrophilic surface: 37.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
