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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)NC (C)C)C(OC)=O |
| InChI: | InChI=1/C26H39N5O6/c1-17(2)28-26(35)31-14-13-30(24(33)19-9-11-27-12-10-19)16-22(31)23(32)29-21(25(34)37-4)15-18-5-7-20(36-3)8-6-18/h5-8,17,19,21-22,27H,9-16H2,1-4H3,(H,28,35)(H,29,32)/p+1/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.4841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.635 g/mol | logS: -2.88008 | SlogP: -0.50033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.38844 | Sterimol/B1: 2.16182 | Sterimol/B2: 4.85524 | Sterimol/B3: 8.30105 | |||
| Sterimol/B4: 12.4843 | Sterimol/L: 16.6206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.281 | Positive charged surface: 643.013 | Negative charged surface: 186.267 | Volume: 506.875 | |||
| Hydrophobic surface: 621.215 | Hydrophilic surface: 208.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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