 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC12CC3CC(C1)CC(C2)C3)NCc1ccc(NC(=[NH2+])N)cc1 |
| InChI: | InChI=1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/p+1/t13-,14+,15-,19- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-42.2564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.467 g/mol | logS: -4.52438 | SlogP: 1.2067 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0539108 | Sterimol/B1: 3.10742 | Sterimol/B2: 3.37975 | Sterimol/B3: 4.73996 | |||
| Sterimol/B4: 4.84304 | Sterimol/L: 19.45 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.615 | Positive charged surface: 495.134 | Negative charged surface: 133.481 | Volume: 344.125 | |||
| Hydrophobic surface: 417.445 | Hydrophilic surface: 211.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
