 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1CC)CC([NH2+]CCCCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C18H29N3O3/c1-2-14-9-5-6-10-15(14)21-17(22)13-16(18(23)24)20-12-8-4-3-7-11-19/h5-6,9-10,16,20H,2-4,7-8,11-13,19H2,1H3,(H,21,22)(H,23,24)/p+1/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.3388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.456 g/mol | logS: -2.61747 | SlogP: -0.93823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315386 | Sterimol/B1: 2.18609 | Sterimol/B2: 4.5381 | Sterimol/B3: 6.24098 | |||
| Sterimol/B4: 6.56629 | Sterimol/L: 19.4762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.226 | Positive charged surface: 489.12 | Negative charged surface: 181.106 | Volume: 350.25 | |||
| Hydrophobic surface: 460.096 | Hydrophilic surface: 210.13 | |||||
| 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 | ||||
|
