 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCCC2)C1=O)CCC(=O)N |
| InChI: | InChI=1/C22H26N4O4/c23-16(27)11-10-15-17-18(20(29)26(19(17)28)12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h4-5,8-9,12,15,17-18,25H,1-3,6-7,10-11H2,(H2,23,27)(H,24,30)/t15-,17-,18+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.6242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.474 g/mol | logS: -3.57423 | SlogP: 1.3167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0921976 | Sterimol/B1: 3.17417 | Sterimol/B2: 3.51224 | Sterimol/B3: 4.45635 | |||
| Sterimol/B4: 10.3992 | Sterimol/L: 15.5169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.662 | Positive charged surface: 433.3 | Negative charged surface: 194.362 | Volume: 373.5 | |||
| Hydrophobic surface: 410.262 | Hydrophilic surface: 217.4 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.