 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(Nc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCCN(C)C)CCCNC(N)=N |
| InChI: | InChI=1/C24H31N7O3/c1-31(2)14-13-27-22(32)17-9-5-8-16-20(15-7-3-4-10-18(15)29-21(16)17)30-19(23(33)34)11-6-12-28-24(25)26/h3-5,7-10,19H,6,11-14H2,1-2H3,(H,27,32)(H,29,30)(H,33,34)(H4,25,26,28)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=142.174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.558 g/mol | logS: -4.3805 | SlogP: 1.80777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442087 | Sterimol/B1: 2.66977 | Sterimol/B2: 3.14019 | Sterimol/B3: 5.55579 | |||
| Sterimol/B4: 12.0163 | Sterimol/L: 20.8207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.748 | Positive charged surface: 569.738 | Negative charged surface: 211.412 | Volume: 446.625 | |||
| Hydrophobic surface: 496.341 | Hydrophilic surface: 291.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
