 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(CCC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(CCOC)C1c1c2c([nH]c1)c ccc2 |
| InChI: | InChI=1/C28H32N4O4/c1-36-17-16-32-26(22-18-30-23-11-5-4-8-19(22)23)25(20-9-2-3-10-21(20)28(32)35)27(34)29-13-7-15-31-14-6-12-24(31)33/h2-5,8-11,18,25-26,30H,6-7,12-17H2,1H3,(H,29,34)/t25-,26+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.3692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.588 g/mol | logS: -4.35734 | SlogP: 3.3192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17472 | Sterimol/B1: 2.31071 | Sterimol/B2: 4.05011 | Sterimol/B3: 7.64952 | |||
| Sterimol/B4: 10.5505 | Sterimol/L: 18.8062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.9 | Positive charged surface: 557.226 | Negative charged surface: 225.149 | Volume: 476 | |||
| Hydrophobic surface: 673.292 | Hydrophilic surface: 112.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: no related molecules available.