 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH]ccn1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C16H22N6O4/c17-14(24)11-2-1-7-22(11)16(26)10(8-12-18-5-6-19-12)21-15(25)9-3-4-13(23)20-9/h5-6,9-11H,1-4,7-8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t9-,10-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.1393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.39 g/mol | logS: -1.33114 | SlogP: -1.80813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.097329 | Sterimol/B1: 2.097 | Sterimol/B2: 2.94339 | Sterimol/B3: 5.01188 | |||
| Sterimol/B4: 8.29429 | Sterimol/L: 15.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.193 | Positive charged surface: 430.319 | Negative charged surface: 162.874 | Volume: 325.125 | |||
| Hydrophobic surface: 335.586 | Hydrophilic surface: 257.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: no related molecules available.