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| SMILES: | O(C)c1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(=O)[O-])C (=O)[O-] |
| InChI: | InChI=1/C21H24N8O6/c1-29(9-11-8-24-18-16(25-11)17(22)27-21(23)28-18)13-5-3-10(7-14(13)35-2)19(32)26-12(20(33)34)4-6-15(30)31/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.457 g/mol | logS: -3.81977 | SlogP: -2.126 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0943736 | Sterimol/B1: 2.29218 | Sterimol/B2: 4.14625 | Sterimol/B3: 5.5704 | |||
| Sterimol/B4: 8.81149 | Sterimol/L: 21.3599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.642 | Positive charged surface: 504.341 | Negative charged surface: 265.301 | Volume: 420 | |||
| Hydrophobic surface: 330.133 | Hydrophilic surface: 439.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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