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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1c2c(cccc2)c(N(Cc2nc3c(nc(nc3N )N)nc2)C)cc1 |
| InChI: | InChI=1/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/p-2/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.491 g/mol | logS: -5.64727 | SlogP: -0.9814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427112 | Sterimol/B1: 2.22021 | Sterimol/B2: 3.99008 | Sterimol/B3: 5.73284 | |||
| Sterimol/B4: 6.56898 | Sterimol/L: 21.0102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.248 | Positive charged surface: 460.222 | Negative charged surface: 298.298 | Volume: 442.625 | |||
| Hydrophobic surface: 332 | Hydrophilic surface: 434.248 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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