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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1N(CCC(NC(=O)c2ccncc2)C1)C(=O)C1[NH2 +]CCC1)C(=O)N |
| InChI: | InChI=1/C27H34N6O5/c1-38-20-6-4-17(5-7-20)15-22(24(28)34)32-26(36)23-16-19(31-25(35)18-8-12-29-13-9-18)10-14-33(23)27(37)21-3-2-11-30-21/h4-9,12-13,19,21-23,30H,2-3,10-11,14-16H2,1H3,(H2,28,34)(H,31,35)(H,32,36)/p+1/t19-,21+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.4729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.614 g/mol | logS: -3.51764 | SlogP: -0.88183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204721 | Sterimol/B1: 4.37747 | Sterimol/B2: 5.08099 | Sterimol/B3: 5.41351 | |||
| Sterimol/B4: 10.3764 | Sterimol/L: 18.0259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.872 | Positive charged surface: 568.504 | Negative charged surface: 195.369 | Volume: 502.875 | |||
| Hydrophobic surface: 572.481 | Hydrophilic surface: 191.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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