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| SMILES: | O=C(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)NC(C)C)C1CC[NH2+] CC1 |
| InChI: | InChI=1/C24H42N6O4/c1-16(2)27-24(34)29-12-13-30(23(33)18-8-10-26-11-9-18)20(15-29)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/p+1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=34.1413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.646 g/mol | logS: -3.87376 | SlogP: -0.4689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879629 | Sterimol/B1: 2.13376 | Sterimol/B2: 2.41892 | Sterimol/B3: 5.46601 | |||
| Sterimol/B4: 11.2528 | Sterimol/L: 17.0526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.814 | Positive charged surface: 603.02 | Negative charged surface: 143.795 | Volume: 477.625 | |||
| Hydrophobic surface: 514.835 | Hydrophilic surface: 231.979 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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