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| SMILES: | o1c(ccc1C)-c1nn(nn1)CC(=O)N(Cc1ccccc1)C(CC)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C24H30N6O3/c1-3-20(24(32)25-19-11-7-8-12-19)29(15-18-9-5-4-6-10-18)22(31)16-30-27-23(26-28-30)21-14-13-17(2)33-21/h4-6,9-10,13-14,19-20H,3,7-8,11-12,15-16H2,1-2H3,(H,25,32)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.184 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.543 g/mol | logS: -5.28792 | SlogP: 3.64052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690771 | Sterimol/B1: 2.29766 | Sterimol/B2: 5.67516 | Sterimol/B3: 5.91548 | |||
| Sterimol/B4: 9.5482 | Sterimol/L: 17.9654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.022 | Positive charged surface: 464.097 | Negative charged surface: 298.924 | Volume: 434.375 | |||
| Hydrophobic surface: 618.233 | Hydrophilic surface: 144.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.