 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1Cn1nnnc1C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN1CCOCC1)CC |
| InChI: | InChI=1/C26H37N7O3/c1-3-24(25-28-29-30-33(25)18-22-5-4-12-36-22)32(9-8-31-10-13-35-14-11-31)17-21-16-20-15-19(2)6-7-23(20)27-26(21)34/h6-7,15-16,22,24H,3-5,8-14,17-18H2,1-2H3,(H,27,34)/t22-,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=124.853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.628 g/mol | logS: -3.45427 | SlogP: 2.64342 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108534 | Sterimol/B1: 2.1505 | Sterimol/B2: 2.63533 | Sterimol/B3: 7.01324 | |||
| Sterimol/B4: 9.56316 | Sterimol/L: 19.053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.26 | Positive charged surface: 506.947 | Negative charged surface: 196.966 | Volume: 483.875 | |||
| Hydrophobic surface: 618.696 | Hydrophilic surface: 119.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
