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| SMILES: | OC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)CCCNC(N)=N)cc1 |
| InChI: | InChI=1/C20H23N5O4/c21-20(22)23-12-4-7-16(25-17(26)13-5-2-1-3-6-13)18(27)24-15-10-8-14(9-11-15)19(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,24,27)(H,25,26)(H,28,29)(H4,21,22,23)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.1066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.435 g/mol | logS: -4.22092 | SlogP: 1.38517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615213 | Sterimol/B1: 2.47431 | Sterimol/B2: 3.57853 | Sterimol/B3: 3.72833 | |||
| Sterimol/B4: 11.3641 | Sterimol/L: 19.0967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.494 | Positive charged surface: 433.539 | Negative charged surface: 262.955 | Volume: 369.25 | |||
| Hydrophobic surface: 399.469 | Hydrophilic surface: 297.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.