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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C(NC(=O)C([NH3+])C)Cc1cc ccc1 |
| InChI: | InChI=1/C27H30N4O3/c1-18(28)25(32)30-23(16-19-8-3-2-4-9-19)27(34)31-15-7-12-24(31)26(33)29-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,28H2,1H3,(H,29,33)(H,30,32)/p+1/t18-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=106.315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.57 g/mol | logS: -6.07993 | SlogP: 2.12717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554967 | Sterimol/B1: 2.42201 | Sterimol/B2: 2.45704 | Sterimol/B3: 4.25684 | |||
| Sterimol/B4: 11.0509 | Sterimol/L: 18.8086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.639 | Positive charged surface: 470.165 | Negative charged surface: 254.378 | Volume: 458.625 | |||
| Hydrophobic surface: 599.917 | Hydrophilic surface: 135.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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