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| SMILES: | O1C2C(OCC2[NH2+]Cc2ccc(cc2)-c2ccccc2)C(n2nnc(c2)CC2CCCCC2)C1 |
| InChI: | InChI=1/C28H34N4O2/c1-3-7-20(8-4-1)15-24-17-32(31-30-24)26-19-34-27-25(18-33-28(26)27)29-16-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h2,5-6,9-14,17,20,25-29H,1,3-4,7-8,15-16,18-19H2/p+1/t25-,26-,27+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.614 g/mol | logS: -6.7442 | SlogP: 3.90067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380627 | Sterimol/B1: 2.83792 | Sterimol/B2: 3.66406 | Sterimol/B3: 4.33932 | |||
| Sterimol/B4: 9.68627 | Sterimol/L: 23.7678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 818.119 | Positive charged surface: 573.692 | Negative charged surface: 239.88 | Volume: 472.125 | |||
| Hydrophobic surface: 719.694 | Hydrophilic surface: 98.425 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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