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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCNC(N(C)C)=N)C(=O)[O-] |
| InChI: | InChI=1/C23H28N4O4/c1-27(2)22(24)25-13-7-12-20(21(28)29)26-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H2,24,25)(H,26,30)(H,28,29)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.1952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.493 g/mol | logS: -4.86103 | SlogP: 1.50977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0629884 | Sterimol/B1: 2.73879 | Sterimol/B2: 3.90935 | Sterimol/B3: 5.86833 | |||
| Sterimol/B4: 8.72143 | Sterimol/L: 19.6849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.141 | Positive charged surface: 485.116 | Negative charged surface: 261.988 | Volume: 412.375 | |||
| Hydrophobic surface: 572.195 | Hydrophilic surface: 184.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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