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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N(C)C)N)n c2)C)cc1 |
| InChI: | InChI=1/C22H26N8O5/c1-29(2)19-17-18(27-22(23)28-19)24-10-13(25-17)11-30(3)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,10,15H,8-9,11H2,1-3H3,(H,26,33)(H,31,32)(H,34,35)(H2,23,24,27,28)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.485 g/mol | logS: -3.97592 | SlogP: -1.6508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0535296 | Sterimol/B1: 4.5081 | Sterimol/B2: 4.55712 | Sterimol/B3: 5.22079 | |||
| Sterimol/B4: 6.39701 | Sterimol/L: 20.4509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.808 | Positive charged surface: 510.951 | Negative charged surface: 252.857 | Volume: 432.875 | |||
| Hydrophobic surface: 400.457 | Hydrophilic surface: 363.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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