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| SMILES: | O=C(Nc1nn(c2nc3c(cc12)cccc3C)CC)CCCC(=O)[O-] |
| InChI: | InChI=1/C18H20N4O3/c1-3-22-18-13(10-12-7-4-6-11(2)16(12)20-18)17(21-22)19-14(23)8-5-9-15(24)25/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,24,25)(H,19,21,23)/p-1 |
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Potential Energy Epot(MMFF94)=43.2973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.375 g/mol | logS: -4.61014 | SlogP: 2.03792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0176648 | Sterimol/B1: 2.10748 | Sterimol/B2: 2.47591 | Sterimol/B3: 3.47613 | |||
| Sterimol/B4: 9.77483 | Sterimol/L: 19.0214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.618 | Positive charged surface: 378.339 | Negative charged surface: 224.189 | Volume: 322.125 | |||
| Hydrophobic surface: 421.283 | Hydrophilic surface: 191.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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