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| SMILES: | O=C(NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccccc1)C( =O)N)C1[NH2+]CCC1 |
| InChI: | InChI=1/C25H39N9O5/c26-20(35)11-10-18(33-22(37)16-8-4-12-30-16)24(39)32-17(9-5-13-31-25(28)29)23(38)34-19(21(27)36)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,30H,4-5,8-14H2,(H2,26,35)(H2,27,36)(H,32,39)(H,33,37)(H,34,38)(H4,28,29,31)/p+2/t16-,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.32038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.661 g/mol | logS: -3.57305 | SlogP: -5.39633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134052 | Sterimol/B1: 2.51494 | Sterimol/B2: 5.68728 | Sterimol/B3: 8.92004 | |||
| Sterimol/B4: 11.3767 | Sterimol/L: 18.7597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 937.86 | Positive charged surface: 676.159 | Negative charged surface: 261.701 | Volume: 526.5 | |||
| Hydrophobic surface: 470.151 | Hydrophilic surface: 467.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 4 | ||||||
| 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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