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| SMILES: | O=C(NC(CC(C)C)C(=O)Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C[NH3+] |
| InChI: | InChI=1/C23H30N4O3/c1-15(2)12-19(26-23(30)20-8-5-11-27(20)21(28)14-24)22(29)25-18-10-9-16-6-3-4-7-17(16)13-18/h3-4,6-7,9-10,13,15,19-20H,5,8,11-12,14,24H2,1-2H3,(H,25,29)(H,26,30)/p+1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.9511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.526 g/mol | logS: -5.48277 | SlogP: 1.5421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131567 | Sterimol/B1: 3.08747 | Sterimol/B2: 3.92514 | Sterimol/B3: 5.99111 | |||
| Sterimol/B4: 8.16055 | Sterimol/L: 19.246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.391 | Positive charged surface: 499.988 | Negative charged surface: 224.439 | Volume: 415.25 | |||
| Hydrophobic surface: 540.659 | Hydrophilic surface: 194.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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