 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)C(OC)CC2[NH3+])C(N)CCC1C([NH3+ ])C |
| InChI: | InChI=1/C17H35N5O5/c1-8(19)11-5-4-9(20)17(26-11)27-16-10(21)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h8-12,14-17,24H,4-7,18-21H2,1-3H3/p+3/t8-,9-,10+,11+,12-,14-,15-,16+,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.521 g/mol | logS: 0.3143 | SlogP: -4.7066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.247389 | Sterimol/B1: 2.71324 | Sterimol/B2: 4.21166 | Sterimol/B3: 6.09357 | |||
| Sterimol/B4: 6.64636 | Sterimol/L: 15.2278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.898 | Positive charged surface: 556.135 | Negative charged surface: 49.7624 | Volume: 384 | |||
| Hydrophobic surface: 384.916 | Hydrophilic surface: 220.982 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
