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| SMILES: | o1c(nc(C[NH+]2CC(CCC2)C(=O)NCc2cccnc2)c1C)-c1ccccc1C |
| InChI: | InChI=1/C24H28N4O2/c1-17-7-3-4-10-21(17)24-27-22(18(2)30-24)16-28-12-6-9-20(15-28)23(29)26-14-19-8-5-11-25-13-19/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,26,29)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.9346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.522 g/mol | logS: -4.66355 | SlogP: 2.99754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595587 | Sterimol/B1: 3.09791 | Sterimol/B2: 5.11112 | Sterimol/B3: 5.81881 | |||
| Sterimol/B4: 5.94615 | Sterimol/L: 19.9234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.349 | Positive charged surface: 527.526 | Negative charged surface: 204.823 | Volume: 412.5 | |||
| Hydrophobic surface: 644.145 | Hydrophilic surface: 88.204 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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