 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2[NH2+]C(C)C)C(Nc2nc(ccn2)-c2ccccc2OC)C1 |
| InChI: | InChI=1/C20H26N4O3/c1-12(2)22-15-10-26-19-16(11-27-18(15)19)24-20-21-9-8-14(23-20)13-6-4-5-7-17(13)25-3/h4-9,12,15-16,18-19,22H,10-11H2,1-3H3,(H,21,23,24)/p+1/t15-,16-,18+,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.5677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.461 g/mol | logS: -4.11143 | SlogP: 1.0707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0608525 | Sterimol/B1: 2.40802 | Sterimol/B2: 3.87882 | Sterimol/B3: 5.35018 | |||
| Sterimol/B4: 5.49928 | Sterimol/L: 19.948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.957 | Positive charged surface: 520.127 | Negative charged surface: 152.821 | Volume: 369.25 | |||
| Hydrophobic surface: 550.651 | Hydrophilic surface: 124.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
