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| SMILES: | O1CCCC1Cn1nnnc1C([NH+]1CC(CCC1)C)C1=Cc2c(NC1=O)cc(cc2)C |
| InChI: | InChI=1/C23H30N6O2/c1-15-7-8-17-12-19(23(30)24-20(17)11-15)21(28-9-3-5-16(2)13-28)22-25-26-27-29(22)14-18-6-4-10-31-18/h7-8,11-12,16,18,21H,3-6,9-10,13-14H2,1-2H3,(H,24,30)/p+1/t16-,18-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.7927 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.541 g/mol | logS: -3.66745 | SlogP: 1.91402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133485 | Sterimol/B1: 2.46625 | Sterimol/B2: 3.25494 | Sterimol/B3: 5.51982 | |||
| Sterimol/B4: 10.8896 | Sterimol/L: 16.5504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.768 | Positive charged surface: 481.609 | Negative charged surface: 179.42 | Volume: 415 | |||
| Hydrophobic surface: 583.398 | Hydrophilic surface: 110.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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