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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc2CCCN(c2cc1)Cc1nc2c(nc(nc2N )N)nc1 |
| InChI: | InChI=1/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-1-2-11-8-12(3-5-15(11)30)20(33)27-14(21(34)35)4-6-16(31)32/h3,5,8-9,14H,1-2,4,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.0195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.469 g/mol | logS: -4.15503 | SlogP: -1.81823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661171 | Sterimol/B1: 4.16005 | Sterimol/B2: 4.77308 | Sterimol/B3: 4.77965 | |||
| Sterimol/B4: 6.15201 | Sterimol/L: 20.5914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.671 | Positive charged surface: 466.743 | Negative charged surface: 281.928 | Volume: 420 | |||
| Hydrophobic surface: 306.083 | Hydrophilic surface: 442.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| 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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