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| SMILES: | O=C(N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-])C1N(CCC1)C(=O) C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C27H40N8O6/c28-18(9-4-12-31-27(29)30)24(38)35-14-6-11-21(35)25(39)34-13-5-10-20(34)23(37)32-16-22(36)33-19(26(40)41)15-17-7-2-1-3-8-17/h1-3,7-8,18-21H,4-6,9-16,28H2,(H,32,37)(H,33,36)(H,40,41)(H4,29,30,31)/p+1/t18-,19+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.7278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 573.675 g/mol | logS: -3.62592 | SlogP: -5.38393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493703 | Sterimol/B1: 4.54658 | Sterimol/B2: 4.64569 | Sterimol/B3: 5.76603 | |||
| Sterimol/B4: 8.82957 | Sterimol/L: 25.3713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 954.28 | Positive charged surface: 686.477 | Negative charged surface: 267.803 | Volume: 545.375 | |||
| Hydrophobic surface: 560.039 | Hydrophilic surface: 394.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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