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| SMILES: | O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1N(CCC1)C(=O)C([NH3+])C |
| InChI: | InChI=1/C16H29N5O4/c1-9(2)7-11(14(23)19-8-13(18)22)20-15(24)12-5-4-6-21(12)16(25)10(3)17/h9-12H,4-8,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)/p+1/t10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.5684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.447 g/mol | logS: -2.3868 | SlogP: -2.2598 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143631 | Sterimol/B1: 2.12807 | Sterimol/B2: 4.0709 | Sterimol/B3: 6.32997 | |||
| Sterimol/B4: 6.9777 | Sterimol/L: 17.4334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.531 | Positive charged surface: 485.738 | Negative charged surface: 166.793 | Volume: 354.25 | |||
| Hydrophobic surface: 343.183 | Hydrophilic surface: 309.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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