 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NCCCN1CCCCC1C |
| InChI: | InChI=1/C23H35N3O2S/c1-3-10-21-26(23(28)19-12-5-4-6-13-19)20(17-29-21)22(27)24-14-9-16-25-15-8-7-11-18(25)2/h4-6,12-13,18,20-21H,3,7-11,14-17H2,1-2H3,(H,24,27)/t18-,20+,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=207.998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.618 g/mol | logS: -4.84426 | SlogP: 3.7511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0536888 | Sterimol/B1: 2.78645 | Sterimol/B2: 3.21805 | Sterimol/B3: 5.54502 | |||
| Sterimol/B4: 8.35946 | Sterimol/L: 20.0929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.164 | Positive charged surface: 514.813 | Negative charged surface: 215.351 | Volume: 420.375 | |||
| Hydrophobic surface: 602.701 | Hydrophilic surface: 127.463 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules
