 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc(cc1C)C)CC([NH2+]CCCCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/p+1/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=28.5672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.456 g/mol | logS: -2.57617 | SlogP: -0.88376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0230379 | Sterimol/B1: 2.22276 | Sterimol/B2: 2.83192 | Sterimol/B3: 2.83398 | |||
| Sterimol/B4: 11.1439 | Sterimol/L: 19.1162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.756 | Positive charged surface: 494.008 | Negative charged surface: 192.748 | Volume: 350 | |||
| Hydrophobic surface: 490.283 | Hydrophilic surface: 196.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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 | ||||
|
