 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1Cn1c2c(nc1CCNC(=O)c1occc1)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C20H21N3O5/c24-19(17-4-2-10-28-17)21-8-7-18-22-15-11-13(20(25)26)5-6-16(15)23(18)12-14-3-1-9-27-14/h2,4-6,10-11,14H,1,3,7-9,12H2,(H,21,24)(H,25,26)/p-1/t14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.6181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.396 g/mol | logS: -4.18235 | SlogP: 1.41067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0356714 | Sterimol/B1: 2.70069 | Sterimol/B2: 3.34076 | Sterimol/B3: 5.89701 | |||
| Sterimol/B4: 6.95582 | Sterimol/L: 18.8533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.512 | Positive charged surface: 377.509 | Negative charged surface: 256.003 | Volume: 352.75 | |||
| Hydrophobic surface: 467.697 | Hydrophilic surface: 165.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
