 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1Cn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C19H26N4O4/c1-2-8-20-19(26)21-9-7-17-22-15-11-13(18(24)25)5-6-16(15)23(17)12-14-4-3-10-27-14/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,24,25)(H2,20,21,26)/p-1/t14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=9.08402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.433 g/mol | logS: -3.03308 | SlogP: 1.09687 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0287763 | Sterimol/B1: 2.7908 | Sterimol/B2: 3.6405 | Sterimol/B3: 6.66023 | |||
| Sterimol/B4: 7.24618 | Sterimol/L: 19.5608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.215 | Positive charged surface: 459.377 | Negative charged surface: 215.838 | Volume: 360.125 | |||
| Hydrophobic surface: 459.442 | Hydrophilic surface: 215.773 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
