 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)C)CC(C)C |
| InChI: | InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/p+1/t11-,12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-41.8214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.41 g/mol | logS: -2.2347 | SlogP: -2.3355 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.164464 | Sterimol/B1: 4.13037 | Sterimol/B2: 4.39353 | Sterimol/B3: 5.15166 | |||
| Sterimol/B4: 7.0637 | Sterimol/L: 15.7513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.857 | Positive charged surface: 466.798 | Negative charged surface: 165.06 | Volume: 320.125 | |||
| Hydrophobic surface: 324.401 | Hydrophilic surface: 307.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| 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 | ||||
|
