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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.206 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: 0.0739149 | Sterimol/B1: 2.33407 | Sterimol/B2: 6.16914 | Sterimol/B3: 6.19417 | |||
| Sterimol/B4: 6.23135 | Sterimol/L: 20.7383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.355 | Positive charged surface: 458.007 | Negative charged surface: 294.349 | Volume: 434 | |||
| Hydrophobic surface: 601.882 | Hydrophilic surface: 150.473 | |||||
| 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.