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| SMILES: | O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C18H21N5O3/c24-14(25)9-5-2-6-10-19-18-21-16-15(17(26)22-18)23(12-20-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,24,25)(H2,19,21,22,26)/p-1 |
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Potential Energy Epot(MMFF94)=-17.1665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.39 g/mol | logS: -3.5065 | SlogP: 0.8286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422107 | Sterimol/B1: 2.23952 | Sterimol/B2: 3.26324 | Sterimol/B3: 5.58966 | |||
| Sterimol/B4: 5.72151 | Sterimol/L: 21.4055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.312 | Positive charged surface: 408.994 | Negative charged surface: 226.318 | Volume: 333.75 | |||
| Hydrophobic surface: 390.947 | Hydrophilic surface: 244.365 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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