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| SMILES: | OCC(NC(=O)C(NC(=O)C1[NH+](CCC1)CC(NC(=O)C([NH3+])CC(=O)N)Cc1 ccccc1)C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C27H42N6O7/c1-3-16(2)23(26(38)31-20(15-34)27(39)40)32-25(37)21-10-7-11-33(21)14-18(12-17-8-5-4-6-9-17)30-24(36)19(28)13-22(29)35/h4-6,8-9,16,18-21,23,34H,3,7,10-15,28H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,39,40)/p+1/t16-,18+,19+,20-,21-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.2857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.676 g/mol | logS: -3.49067 | SlogP: -4.99503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.345149 | Sterimol/B1: 3.8943 | Sterimol/B2: 4.43033 | Sterimol/B3: 8.40764 | |||
| Sterimol/B4: 8.7352 | Sterimol/L: 17.8482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.473 | Positive charged surface: 561.546 | Negative charged surface: 264.928 | Volume: 545.875 | |||
| Hydrophobic surface: 507.734 | Hydrophilic surface: 318.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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