 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1cc2CCC3C4CCC(C([NH2+]CCN(C)C)C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H38N2O/c1-16(25-13-14-26(3)4)22-9-10-23-21-7-5-17-15-18(27)6-8-19(17)20(21)11-12-24(22,23)2/h6,8,15-16,20-23,25,27H,5,7,9-14H2,1-4H3/p+1/t16-,20-,21-,22-,23-,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.589 g/mol | logS: -5.71871 | SlogP: 3.37797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706073 | Sterimol/B1: 2.2113 | Sterimol/B2: 2.91112 | Sterimol/B3: 5.03685 | |||
| Sterimol/B4: 8.82496 | Sterimol/L: 17.8474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.508 | Positive charged surface: 529.743 | Negative charged surface: 130.765 | Volume: 407.625 | |||
| Hydrophobic surface: 567.892 | Hydrophilic surface: 92.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
