 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NCc1ncccc1)C1CCC(CC1)C |
| InChI: | InChI=1/C23H29N3O2/c1-17-10-12-19(13-11-17)22(27)26-21(15-18-7-3-2-4-8-18)23(28)25-16-20-9-5-6-14-24-20/h2-9,14,17,19,21H,10-13,15-16H2,1H3,(H,25,28)(H,26,27)/t17-,19+,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.8034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.504 g/mol | logS: -4.79747 | SlogP: 3.51797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117876 | Sterimol/B1: 2.15473 | Sterimol/B2: 2.56231 | Sterimol/B3: 5.76943 | |||
| Sterimol/B4: 9.13166 | Sterimol/L: 16.7085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.514 | Positive charged surface: 464.039 | Negative charged surface: 203.474 | Volume: 386.875 | |||
| Hydrophobic surface: 583.83 | Hydrophilic surface: 83.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.