 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1nccnc1 |
| InChI: | InChI=1/C22H27N5O4/c1-15(28)25-19(13-16-3-5-18(31-2)6-4-16)21(29)26-17-7-11-27(12-8-17)22(30)20-14-23-9-10-24-20/h3-6,9-10,14,17,19H,7-8,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=153.72 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.489 g/mol | logS: -1.84629 | SlogP: 0.95337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05025 | Sterimol/B1: 2.30537 | Sterimol/B2: 3.26763 | Sterimol/B3: 5.00534 | |||
| Sterimol/B4: 9.54311 | Sterimol/L: 20.8257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.298 | Positive charged surface: 546.827 | Negative charged surface: 170.471 | Volume: 404.5 | |||
| Hydrophobic surface: 580.182 | Hydrophilic surface: 137.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.