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| SMILES: | O1C(C(=O)NCC)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)NCCc1ccc(cc1)CCC (=O)[O-] |
| InChI: | InChI=1/C23H28N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/q-1/p-1/t16-,17+,18+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.8119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.512 g/mol | logS: -4.13733 | SlogP: -0.96546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0183403 | Sterimol/B1: 2.71609 | Sterimol/B2: 4.50931 | Sterimol/B3: 4.67754 | |||
| Sterimol/B4: 5.99224 | Sterimol/L: 27.156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.11 | Positive charged surface: 544.356 | Negative charged surface: 272.754 | Volume: 445.625 | |||
| Hydrophobic surface: 456.736 | Hydrophilic surface: 360.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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