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| SMILES: | O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1cc(N)ccc 1 |
| InChI: | InChI=1/C25H30N6O2/c1-33-24-8-3-2-5-19(24)13-27-25(32)22-15-30-10-9-17(22)12-21(30)14-31-16-23(28-29-31)18-6-4-7-20(26)11-18/h2-8,11,16-17,21-22H,9-10,12-15,26H2,1H3,(H,27,32)/p+1/t17-,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.8365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.563 g/mol | logS: -3.74963 | SlogP: 1.6784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0683529 | Sterimol/B1: 3.58822 | Sterimol/B2: 4.65435 | Sterimol/B3: 5.78084 | |||
| Sterimol/B4: 6.54243 | Sterimol/L: 21.7642 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.312 | Positive charged surface: 553.282 | Negative charged surface: 206.029 | Volume: 439.625 | |||
| Hydrophobic surface: 604.484 | Hydrophilic surface: 154.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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