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| SMILES: | OC1C(C(NC(=O)C)C(CC)CC)C(NC(N)=N)CC1C(=O)[O-] |
| InChI: | InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/p-1/t9-,10+,11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=-31.9432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.405 g/mol | logS: -2.08937 | SlogP: -1.47413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.649072 | Sterimol/B1: 4.42639 | Sterimol/B2: 4.83247 | Sterimol/B3: 5.79559 | |||
| Sterimol/B4: 6.8766 | Sterimol/L: 10.6598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.759 | Positive charged surface: 355.744 | Negative charged surface: 181.015 | Volume: 316 | |||
| Hydrophobic surface: 293.341 | Hydrophilic surface: 243.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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