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| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCC1CC[NH+](CC1)Cc1cc(ccc1)C)c1c2 c(n(c1)C)cccc2 |
| InChI: | InChI=1/C34H38N4O2/c1-23-9-8-10-25(19-23)21-38-17-15-24(16-18-38)20-35-33(39)31-27-12-4-5-13-28(27)34(40)37(3)32(31)29-22-36(2)30-14-7-6-11-26(29)30/h4-14,19,22,24,31-32H,15-18,20-21H2,1-3H3,(H,35,39)/p+1/t31-,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.0721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.712 g/mol | logS: -6.35186 | SlogP: 4.72962 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12868 | Sterimol/B1: 3.23129 | Sterimol/B2: 4.09378 | Sterimol/B3: 6.27931 | |||
| Sterimol/B4: 9.08916 | Sterimol/L: 20.648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 878.995 | Positive charged surface: 606.661 | Negative charged surface: 269.263 | Volume: 552.25 | |||
| Hydrophobic surface: 806.956 | Hydrophilic surface: 72.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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