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| SMILES: | O1CCCC1CNC(=O)c1c2nc3c(nc2n(\N=C/c2c4c([nH]c2)cccc4)c1N)cccc 3 |
| InChI: | InChI=1/C25H23N7O2/c26-23-21(25(33)28-14-16-6-5-11-34-16)22-24(31-20-10-4-3-9-19(20)30-22)32(23)29-13-15-12-27-18-8-2-1-7-17(15)18/h1-4,7-10,12-13,16,27H,5-6,11,14,26H2,(H,28,33)/b29-13-/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=186.692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.506 g/mol | logS: -5.71674 | SlogP: 3.439 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236383 | Sterimol/B1: 2.28246 | Sterimol/B2: 3.38286 | Sterimol/B3: 6.64644 | |||
| Sterimol/B4: 11.2193 | Sterimol/L: 16.5134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.1 | Positive charged surface: 469.23 | Negative charged surface: 266.754 | Volume: 419.75 | |||
| Hydrophobic surface: 558.42 | Hydrophilic surface: 182.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.