 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CC2[NH+](C(C1)CC2)CC(=O)NCc1ccccc1)c1cccnc1 |
| InChI: | InChI=1/C21H25N3O2/c25-20(23-13-16-5-2-1-3-6-16)15-24-18-8-9-19(24)12-21(26,11-18)17-7-4-10-22-14-17/h1-7,10,14,18-19,26H,8-9,11-13,15H2,(H,23,25)/p+1/t18-,19+,21- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.2373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.458 g/mol | logS: -2.81649 | SlogP: 1.3732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0788284 | Sterimol/B1: 3.11366 | Sterimol/B2: 3.50988 | Sterimol/B3: 4.54905 | |||
| Sterimol/B4: 5.90284 | Sterimol/L: 18.3875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.042 | Positive charged surface: 425.178 | Negative charged surface: 193.863 | Volume: 359.125 | |||
| Hydrophobic surface: 510.04 | Hydrophilic surface: 109.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
