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| SMILES: | O1CCCC1Cn1nnnc1C([NH+](Cc1ccccc1)Cc1cccnc1)c1cc2cc(OC)ccc2nc 1O |
| InChI: | InChI=1/C30H31N7O3/c1-39-24-11-12-27-23(15-24)16-26(30(38)32-27)28(29-33-34-35-37(29)20-25-10-6-14-40-25)36(18-21-7-3-2-4-8-21)19-22-9-5-13-31-17-22/h2-5,7-9,11-13,15-17,25,28H,6,10,14,18-20H2,1H3,(H,32,38)/p+1/t25-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.2557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.632 g/mol | logS: -4.23716 | SlogP: 3.7789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.255834 | Sterimol/B1: 4.89754 | Sterimol/B2: 7.10214 | Sterimol/B3: 7.37793 | |||
| Sterimol/B4: 7.81115 | Sterimol/L: 17.7027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.151 | Positive charged surface: 526.08 | Negative charged surface: 233.135 | Volume: 520.625 | |||
| Hydrophobic surface: 694.605 | Hydrophilic surface: 102.546 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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