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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)NC |
| InChI: | InChI=1/C17H24N6O4/c1-18-16(26)13-3-2-6-23(13)17(27)12(7-10-8-19-9-20-10)22-15(25)11-4-5-14(24)21-11/h8-9,11-13H,2-7H2,1H3,(H,18,26)(H,19,20)(H,21,24)(H,22,25)/t11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.1757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.417 g/mol | logS: -1.54625 | SlogP: -1.54743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111422 | Sterimol/B1: 2.29599 | Sterimol/B2: 2.36327 | Sterimol/B3: 5.75532 | |||
| Sterimol/B4: 9.11337 | Sterimol/L: 15.9096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.026 | Positive charged surface: 479.056 | Negative charged surface: 135.97 | Volume: 345 | |||
| Hydrophobic surface: 431.381 | Hydrophilic surface: 183.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
