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| SMILES: | O(C(=O)C(NC(=O)c1ccc(cc1)CNc1cc2c(nc(nc2N)N)cc1)CCC(OCC)=O)C C |
| InChI: | InChI=1/C25H30N6O5/c1-3-35-21(32)12-11-20(24(34)36-4-2)29-23(33)16-7-5-15(6-8-16)14-28-17-9-10-19-18(13-17)22(26)31-25(27)30-19/h5-10,13,20,28H,3-4,11-12,14H2,1-2H3,(H,29,33)(H4,26,27,30,31)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.2976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.552 g/mol | logS: -5.75412 | SlogP: 2.6775 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0366951 | Sterimol/B1: 2.05529 | Sterimol/B2: 3.01922 | Sterimol/B3: 5.38072 | |||
| Sterimol/B4: 13.1921 | Sterimol/L: 23.3505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 873.947 | Positive charged surface: 588.288 | Negative charged surface: 280.256 | Volume: 467.125 | |||
| Hydrophobic surface: 523.53 | Hydrophilic surface: 350.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.