 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N)C1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C18H25N3O2/c19-18(23)14-8-10-21(11-9-14)12-17(22)20-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,14,16H,3,5,7-12H2,(H2,19,23)(H,20,22)/p+1/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.9581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.425 g/mol | logS: -2.89279 | SlogP: 0.05587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0516561 | Sterimol/B1: 2.55559 | Sterimol/B2: 3.21235 | Sterimol/B3: 4.01773 | |||
| Sterimol/B4: 7.15815 | Sterimol/L: 16.9985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.216 | Positive charged surface: 427.389 | Negative charged surface: 160.827 | Volume: 324.375 | |||
| Hydrophobic surface: 432.319 | Hydrophilic surface: 155.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
