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| SMILES: | O=C(NCC[NH+](C)C)c1c2nc3c(cccc3)c(NC(CCCNC(=[NH2+])N)C(=O)[O -])c2ccc1 |
| InChI: | InChI=1/C24H31N7O3/c1-31(2)14-13-27-22(32)17-9-5-8-16-20(15-7-3-4-10-18(15)29-21(16)17)30-19(23(33)34)11-6-12-28-24(25)26/h3-5,7-10,19H,6,11-14H2,1-2H3,(H,27,32)(H,29,30)(H,33,34)(H4,25,26,28)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.1642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.566 g/mol | logS: -4.59217 | SlogP: -2.7637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04883 | Sterimol/B1: 3.14964 | Sterimol/B2: 3.26307 | Sterimol/B3: 5.78663 | |||
| Sterimol/B4: 9.19235 | Sterimol/L: 21.9231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.171 | Positive charged surface: 573.885 | Negative charged surface: 215.136 | Volume: 455.125 | |||
| Hydrophobic surface: 458.33 | Hydrophilic surface: 336.841 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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