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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)Cc1ccccc1)CNc1ccc(cc1)C(=O)NC(CCC(=O) [O-])C(=O)[O-])N |
| InChI: | InChI=1/C26H29N7O6/c27-26-31-22-21(24(37)32-26)33(14-15-4-2-1-3-5-15)18(13-29-22)12-28-17-8-6-16(7-9-17)23(36)30-19(25(38)39)10-11-20(34)35/h1-9,18-19,28H,10-14H2,(H,30,36)(H,34,35)(H,38,39)(H4,27,29,31,32,37)/p-2/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.545 g/mol | logS: -4.94889 | SlogP: -2.1691 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.080304 | Sterimol/B1: 2.38872 | Sterimol/B2: 3.72882 | Sterimol/B3: 5.58877 | |||
| Sterimol/B4: 9.35923 | Sterimol/L: 21.173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 831.634 | Positive charged surface: 488.829 | Negative charged surface: 342.805 | Volume: 481 | |||
| Hydrophobic surface: 428.838 | Hydrophilic surface: 402.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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