 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC12CC3CC(C1)CC(C2)C3)NC1CC2[NH+](C(C1)CCC2)Cc1ccccc1 |
| InChI: | InChI=1/C26H37N3O/c30-25(28-26-14-19-9-20(15-26)11-21(10-19)16-26)27-22-12-23-7-4-8-24(13-22)29(23)17-18-5-2-1-3-6-18/h1-3,5-6,19-24H,4,7-17H2,(H2,27,28,30)/p+1/t19-,20+,21-,22-,23-,24+,26- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=34.9131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.61 g/mol | logS: -5.37874 | SlogP: 3.6894 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0665307 | Sterimol/B1: 2.87471 | Sterimol/B2: 3.98258 | Sterimol/B3: 4.17251 | |||
| Sterimol/B4: 7.86154 | Sterimol/L: 19.619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.106 | Positive charged surface: 541.261 | Negative charged surface: 156.845 | Volume: 425.625 | |||
| Hydrophobic surface: 648.141 | Hydrophilic surface: 49.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
