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| SMILES: | O(CC(O)Cn1c2c(nc1NCCC)N(C)C(=O)NC2=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C22H25N5O4/c1-3-10-23-21-24-19-18(20(29)25-22(30)26(19)2)27(21)12-16(28)13-31-17-9-8-14-6-4-5-7-15(14)11-17/h4-9,11,16,28H,3,10,12-13H2,1-2H3,(H,23,24)(H,25,29,30)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.2649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.473 g/mol | logS: -5.24156 | SlogP: 2.8641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533751 | Sterimol/B1: 2.51642 | Sterimol/B2: 4.02705 | Sterimol/B3: 4.36254 | |||
| Sterimol/B4: 11.595 | Sterimol/L: 19.739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.81 | Positive charged surface: 482.246 | Negative charged surface: 227.222 | Volume: 396.875 | |||
| Hydrophobic surface: 518.744 | Hydrophilic surface: 201.066 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.