 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NCCCC[NH2+]CCC[NH+]2C(C1)CC=CC2C(O)C(O)CCCCC |
| InChI: | InChI=1/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/p+2/t17-,18-,19-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.577 g/mol | logS: -2.22137 | SlogP: -0.8759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713129 | Sterimol/B1: 3.18086 | Sterimol/B2: 3.57786 | Sterimol/B3: 4.61942 | |||
| Sterimol/B4: 7.80364 | Sterimol/L: 19.7427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.526 | Positive charged surface: 571.116 | Negative charged surface: 105.41 | Volume: 411.25 | |||
| Hydrophobic surface: 528.712 | Hydrophilic surface: 147.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
