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| SMILES: | O=C1Nc2c(cc(cc2)C)C(C1[NH+]1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C21H24N2O/c1-15-10-11-18-17(14-15)19(16-8-4-2-5-9-16)20(21(24)22-18)23-12-6-3-7-13-23/h2,4-5,8-11,14,19-20H,3,6-7,12-13H2,1H3,(H,22,24)/p+1/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.1644 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.444 g/mol | logS: -4.51487 | SlogP: 2.51642 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.285094 | Sterimol/B1: 2.47399 | Sterimol/B2: 2.56704 | Sterimol/B3: 6.65808 | |||
| Sterimol/B4: 9.607 | Sterimol/L: 12.8331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.331 | Positive charged surface: 385.463 | Negative charged surface: 192.868 | Volume: 336.625 | |||
| Hydrophobic surface: 516.609 | Hydrophilic surface: 61.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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