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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1C(=O)N)C1N(CCC1)C(=O) C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C30H36N6O4/c31-22(16-19-8-2-1-3-9-19)29(39)36-15-7-13-26(36)28(38)34-24(30(40)35-14-6-12-25(35)27(32)37)17-20-18-33-23-11-5-4-10-21(20)23/h1-5,8-11,18,22,24-26,33H,6-7,12-17,31H2,(H2,32,37)(H,34,38)/p+1/t22-,24-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.7859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.664 g/mol | logS: -4.8952 | SlogP: 0.51564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.318159 | Sterimol/B1: 3.27876 | Sterimol/B2: 4.35917 | Sterimol/B3: 8.91023 | |||
| Sterimol/B4: 9.79561 | Sterimol/L: 17.8513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.789 | Positive charged surface: 567.475 | Negative charged surface: 241.239 | Volume: 527.625 | |||
| Hydrophobic surface: 655.567 | Hydrophilic surface: 156.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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