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| SMILES: | O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C |
| InChI: | InChI=1/C25H35N5O/c1-6-29(7-2)16-9-12-20(4)26-25(31)24-18-22(23-14-10-15-28(23)5)27-30(24)21-13-8-11-19(3)17-21/h8,10-11,13-15,17-18,20H,6-7,9,12,16H2,1-5H3,(H,26,31)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.3083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.597 g/mol | logS: -4.27164 | SlogP: 3.36862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210798 | Sterimol/B1: 4.9731 | Sterimol/B2: 6.0957 | Sterimol/B3: 6.85543 | |||
| Sterimol/B4: 8.4913 | Sterimol/L: 17.8017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.572 | Positive charged surface: 546.025 | Negative charged surface: 261.547 | Volume: 453.125 | |||
| Hydrophobic surface: 666.949 | Hydrophilic surface: 140.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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