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| SMILES: | Clc1nc2n(cnc2c(NC2CCCCCCC2)c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C19H26ClN4O4/c20-14-8-12(22-11-6-4-2-1-3-5-7-11)15-18(23-14)24(10-21-15)19-17(27)16(26)13(9-25)28-19/h8,10-11,13,16-17,19,25-26H,1-7,9H2,(H,22,23)/q-1/t13-,16-,17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.7914 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.894 g/mol | logS: -4.65721 | SlogP: 2.7547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0630572 | Sterimol/B1: 4.01404 | Sterimol/B2: 4.48666 | Sterimol/B3: 4.57033 | |||
| Sterimol/B4: 5.60339 | Sterimol/L: 17.7358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.947 | Positive charged surface: 421.446 | Negative charged surface: 228.501 | Volume: 370 | |||
| Hydrophobic surface: 481.62 | Hydrophilic surface: 168.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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