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| SMILES: | O(CC(O)Cn1c2c(nc1NCCC)N(C)C(=O)NC2=O)c1cc(ccc1)CC |
| InChI: | InChI=1/C20H27N5O4/c1-4-9-21-19-22-17-16(18(27)23-20(28)24(17)3)25(19)11-14(26)12-29-15-8-6-7-13(5-2)10-15/h6-8,10,14,26H,4-5,9,11-12H2,1-3H3,(H,21,22)(H,23,27,28)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.6662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.467 g/mol | logS: -4.35282 | SlogP: 2.27327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0682519 | Sterimol/B1: 2.42133 | Sterimol/B2: 3.8277 | Sterimol/B3: 4.57361 | |||
| Sterimol/B4: 11.57 | Sterimol/L: 18.5069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.005 | Positive charged surface: 513.796 | Negative charged surface: 201.209 | Volume: 383.625 | |||
| Hydrophobic surface: 490.637 | Hydrophilic surface: 224.368 | |||||
| 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.