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| SMILES: | O1C2C(O)(CC1n1c3ncnc(NC(=O)c4ccccc4)c3nc1)CC1CC12O |
| InChI: | InChI=1/C20H19N5O4/c26-17(11-4-2-1-3-5-11)24-15-14-16(22-9-21-15)25(10-23-14)13-8-19(27)6-12-7-20(12,28)18(19)29-13/h1-5,9-10,12-13,18,27-28H,6-8H2,(H,21,22,24,26)/t12-,13+,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=119.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.403 g/mol | logS: -4.39365 | SlogP: 1.3474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0303006 | Sterimol/B1: 3.15207 | Sterimol/B2: 3.83185 | Sterimol/B3: 3.93023 | |||
| Sterimol/B4: 7.27874 | Sterimol/L: 19.3767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.161 | Positive charged surface: 416.738 | Negative charged surface: 219.422 | Volume: 351.25 | |||
| Hydrophobic surface: 399.126 | Hydrophilic surface: 237.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.