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| SMILES: | O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CC[NH2+]CC1)C )C |
| InChI: | InChI=1/C21H29N5O5/c1-14(21(30)31-2)24-18(27)17-13-25(19(28)16-4-3-7-23-12-16)10-11-26(17)20(29)15-5-8-22-9-6-15/h3-4,7,12,14-15,17,22H,5-6,8-11,13H2,1-2H3,(H,24,27)/p+1/t14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.3843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.501 g/mol | logS: -1.34166 | SlogP: -1.6143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149881 | Sterimol/B1: 2.62428 | Sterimol/B2: 3.32088 | Sterimol/B3: 5.82112 | |||
| Sterimol/B4: 11.6172 | Sterimol/L: 16.5037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.341 | Positive charged surface: 553.869 | Negative charged surface: 157.472 | Volume: 411.625 | |||
| Hydrophobic surface: 512.942 | Hydrophilic surface: 198.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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