 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N(Cc1ccccc1)CCC(=O)NCC[NH+]1CCCCC1)c1nccnc1 |
| InChI: | InChI=1/C22H29N5O2/c28-21(25-12-16-26-13-5-2-6-14-26)9-15-27(18-19-7-3-1-4-8-19)22(29)20-17-23-10-11-24-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18H2,(H,25,28)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.0615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.515 g/mol | logS: -1.5117 | SlogP: 0.9605 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602421 | Sterimol/B1: 2.42059 | Sterimol/B2: 2.8371 | Sterimol/B3: 4.9541 | |||
| Sterimol/B4: 10.9585 | Sterimol/L: 18.1326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.217 | Positive charged surface: 528.899 | Negative charged surface: 170.318 | Volume: 405.375 | |||
| Hydrophobic surface: 591.465 | Hydrophilic surface: 107.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
