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| SMILES: | O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C(=O) [O-] |
| InChI: | InChI=1/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.0563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.409 g/mol | logS: -2.62471 | SlogP: -3.0895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0229707 | Sterimol/B1: 2.47329 | Sterimol/B2: 2.89502 | Sterimol/B3: 3.56965 | |||
| Sterimol/B4: 9.45878 | Sterimol/L: 20.8037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.491 | Positive charged surface: 428.282 | Negative charged surface: 237.21 | Volume: 351.125 | |||
| Hydrophobic surface: 421.168 | Hydrophilic surface: 244.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| 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: 0 | ||||
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