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| SMILES: | O(C(=O)CNC(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCC2)cc1)CC |
| InChI: | InChI=1/C20H30N4O4/c1-4-14(3)22-19(26)16-12-15(8-9-17(16)24-10-6-7-11-24)23-20(27)21-13-18(25)28-5-2/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,22,26)(H2,21,23,27)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.484 g/mol | logS: -3.64568 | SlogP: 2.4997 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.048399 | Sterimol/B1: 1.969 | Sterimol/B2: 2.47902 | Sterimol/B3: 5.57288 | |||
| Sterimol/B4: 10.771 | Sterimol/L: 19.2013 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.977 | Positive charged surface: 544.497 | Negative charged surface: 182.48 | Volume: 385.875 | |||
| Hydrophobic surface: 514.63 | Hydrophilic surface: 212.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.