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| SMILES: | O1C(CO)C(O)CC1n1c2nc(ncc2nc1)Nc1ccc(cc1)CCCC |
| InChI: | InChI=1/C20H25N5O3/c1-2-3-4-13-5-7-14(8-6-13)23-20-21-10-15-19(24-20)25(12-22-15)18-9-16(27)17(11-26)28-18/h5-8,10,12,16-18,26-27H,2-4,9,11H2,1H3,(H,21,23,24)/t16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.452 g/mol | logS: -5.57649 | SlogP: 2.64867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409543 | Sterimol/B1: 3.00972 | Sterimol/B2: 3.05989 | Sterimol/B3: 5.29582 | |||
| Sterimol/B4: 5.77842 | Sterimol/L: 21.7496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.084 | Positive charged surface: 521.986 | Negative charged surface: 174.099 | Volume: 367.625 | |||
| Hydrophobic surface: 489.202 | Hydrophilic surface: 206.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.