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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C1[NH2+]CCC1)Cc1ccccc1)Cc1c2c([nH]c1) cccc2)C |
| InChI: | InChI=1/C26H30N4O4/c1-34-26(33)23(15-18-16-28-20-11-6-5-10-19(18)20)30-25(32)22(14-17-8-3-2-4-9-17)29-24(31)21-12-7-13-27-21/h2-6,8-11,16,21-23,27-28H,7,12-15H2,1H3,(H,29,31)(H,30,32)/p+1/t21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.4374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.558 g/mol | logS: -4.58742 | SlogP: 0.82144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.335007 | Sterimol/B1: 1.969 | Sterimol/B2: 6.2275 | Sterimol/B3: 6.89243 | |||
| Sterimol/B4: 11.0897 | Sterimol/L: 14.917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.449 | Positive charged surface: 545.206 | Negative charged surface: 241.647 | Volume: 459 | |||
| Hydrophobic surface: 633.902 | Hydrophilic surface: 156.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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